3-(4-chlorophenyl)-4-methyl-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole

C17H16ClN3S — CID 2551331

IUPAC3-(4-chlorophenyl)-4-methyl-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole
SMILESC[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)c1ccccc1
InChIInChI=1S/C17H16ClN3S/c1-12(13-6-4-3-5-7-13)22-17-20-19-16(21(17)2)14-8-10-15(18)11-9-14/h3-12H,1-2H3/t12-/m0/s1
InChIKeyVKPCZXLXVLSNPC-LBPRGKRZSA-N
MW329.86 g/mol
LogP4.99
Rot. Bonds4

About 3-(4-chlorophenyl)-4-methyl-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole

3-(4-chlorophenyl)-4-methyl-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole (PubChem CID 2551331) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-methyl-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-methyl-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole
PubChem CID2551331
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC Name3-(4-chlorophenyl)-4-methyl-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole
SMILESC[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)c1ccccc1
InChIInChI=1S/C17H16ClN3S/c1-12(13-6-4-3-5-7-13)22-17-20-19-16(21(17)2)14-8-10-15(18)11-9-14/h3-12H,1-2H3/t12-/m0/s1
InChIKeyVKPCZXLXVLSNPC-LBPRGKRZSA-N
XLogP4.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.86
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chlorophenyl)-4-methyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazole
CID 7690316
3-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 16518810
(2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2603221
(2R)-1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8523030
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2998345
3-(4-methylphenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine
CID 7987438
(2S)-N-benzyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7169852
1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110884576
6-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 51279678
3-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-4,5-dimethyl-1,2,4-triazole
CID 7872304
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1129848
1-(4-chlorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16560493

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-methyl-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-4-methyl-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole (CID 2551331) is 3-(4-chlorophenyl)-4-methyl-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-4-methyl-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-4-methyl-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole is C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-methyl-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole?
The InChIKey is VKPCZXLXVLSNPC-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16ClN3S/c1-12(13-6-4-3-5-7-13)22-17-20-19-16(21(17)2)14-8-10-15(18)11-9-14/h3-12H,1-2H3/t12-/m0/s1.
What are the key properties of 3-(4-chlorophenyl)-4-methyl-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole?
3-(4-chlorophenyl)-4-methyl-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole has a molecular weight of 329.86 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-methyl-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole is sourced from PubChem (CID 2551331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).