2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C16H12ClN3O2S — CID 726847

IUPAC2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C16H12ClN3O2S/c17-12-8-6-11(7-9-12)15-18-19-16(23-10-14(21)22)20(15)13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22)
InChIKeyQYYOBVKMZHKPNY-UHFFFAOYSA-N
MW345.81 g/mol
LogP3.76
Rot. Bonds5

About 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 726847) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID726847
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC Name2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C16H12ClN3O2S/c17-12-8-6-11(7-9-12)15-18-19-16(23-10-14(21)22)20(15)13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22)
InChIKeyQYYOBVKMZHKPNY-UHFFFAOYSA-N
XLogP3.76
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-{[5-(2,4-dichlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 1106133
2-((4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 699546
1-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazole-3-carboxylic acid
CID 900922
2-[[5-(2,4-Dichlorophenyl)-4-(phenylmethyl)-4H-1,2,4-triazol-3-yl]thio]acetic acid
CID 991298
{[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 1539855
N-(5-Chloro-2-methyl-phenyl)-2-(5-methyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 644539
(5-Benzyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 764336
{[4-(4-chlorophenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid
CID 977654
2-[5-(2,4-Dichlorophenyl)-4-(4-bromophenyl)-1,2,4-triazol-3-ylthio]acetic acid
CID 1119446
(5-Benzyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid methyl ester
CID 1144352
3-{[(2,4-dichlorobenzyl)sulfanyl]methyl}-5-(methylsulfanyl)-4-phenyl-4H-1,2,4-triazole
CID 1483507
Ethyl 4-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
CID 2086935

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 726847) is 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QYYOBVKMZHKPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c17-12-8-6-11(7-9-12)15-18-19-16(23-10-14(21)22)20(15)13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 345.81 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 726847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).