3-(1-adamantyl)-4-phenyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole

Formula:C27H29N3S Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-(1-adamantyl)-4-phenyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole is not a drug-like molecule.

MolName	3-(1-adamantyl)-4-phenyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
MolecularFormula	C27H29N3S
Smiles	C(/C=C/c1ccccc1)Sc1nnc(C2(CC(C3)C4)CC4CC3C2)n1-c1ccccc1
InChI	InChI=1S/C27H29N3S/c1-3-8-20(9-4-1)10-7-13-31-26-29-28-25(30(26)24-11-5-2-6-12-24)27-17-21-14-22(18-27)16-23(15-21)19-27/h1-12,21-23H,13-19H2
InChIK	CGCHCPPCCDAFII-UHFFFAOYSA-N
TotalMolweight	427.614
Molweight	427.614
MonoisotopicMass	427.208217
CLogP	5.901
CLogS	-8.236
H Acceptors	3
TotalSurfaceArea	327.22
Relative PSA	0.1415
PolarSurfaceArea	56.01
Druglikeness	2.5573
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.48387
Fragments	1
Non HAtoms	31
NonCHAtoms	4
Electronegative Atoms	4
Rotatable Bond	6
Rings Closures	6
Small Rings	7
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	12
Symmetricatoms	10
Aromatic Nitrogens	3
StereoCon

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