3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole

C19H14ClN3S2 — CID 7857174

IUPAC3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESClc1ccc([C@@H](Sc2n[nH]c(-c3cccs3)n2)c2ccccc2)cc1
InChIInChI=1S/C19H14ClN3S2/c20-15-10-8-14(9-11-15)17(13-5-2-1-3-6-13)25-19-21-18(22-23-19)16-7-4-12-24-16/h1-12,17H,(H,21,22,23)/t17-/m0/s1
InChIKeyRWQLRVIDFOSRSV-KRWDZBQOSA-N
MW383.93 g/mol
LogP6.07
Rot. Bonds5

About 3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole

3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole (PubChem CID 7857174) has the molecular formula C19H14ClN3S2 and a molecular weight of 383.93 g/mol. Its IUPAC name is 3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole
PubChem CID7857174
Molecular FormulaC19H14ClN3S2
Molecular Weight383.93 g/mol
Exact Mass383.03
IUPAC Name3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESClc1ccc([C@@H](Sc2n[nH]c(-c3cccs3)n2)c2ccccc2)cc1
InChIInChI=1S/C19H14ClN3S2/c20-15-10-8-14(9-11-15)17(13-5-2-1-3-6-13)25-19-21-18(22-23-19)16-7-4-12-24-16/h1-12,17H,(H,21,22,23)/t17-/m0/s1
InChIKeyRWQLRVIDFOSRSV-KRWDZBQOSA-N
XLogP6.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.93
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzhydrylsulfanyl-5-(2,4-dichlorophenyl)-1H-1,2,4-triazole
CID 56695910
(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 100515605
(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40919726
(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7456934
(2R)-N-(ethylcarbamoyl)-2-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7857251
N-(ethylcarbamoyl)-2-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17424434
(2S)-N-(3,5-dichlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2390270
(2S)-N-methyl-N-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7857176
3-benzhydrylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7906363
1-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7457488
N-(5-chloro-2-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51234782
N-[(1S)-1-phenylethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7457349

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole (CID 7857174) is 3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole is Clc1ccc([C@@H](Sc2n[nH]c(-c3cccs3)n2)c2ccccc2)cc1.
What is the InChIKey of 3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole?
The InChIKey is RWQLRVIDFOSRSV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H14ClN3S2/c20-15-10-8-14(9-11-15)17(13-5-2-1-3-6-13)25-19-21-18(22-23-19)16-7-4-12-24-16/h1-12,17H,(H,21,22,23)/t17-/m0/s1.
What are the key properties of 3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole?
3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole has a molecular weight of 383.93 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 7857174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).