2-chloro-5-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid

C17H14ClN3O3S — CID 5311827

IUPAC2-chloro-5-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid
SMILESCOc1ccc(Cc2n[nH]c(=S)n2-c2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C17H14ClN3O3S/c1-24-12-5-2-10(3-6-12)8-15-19-20-17(25)21(15)11-4-7-14(18)13(9-11)16(22)23/h2-7,9H,8H2,1H3,(H,20,25)(H,22,23)
InChIKeyLCESFVKXLLCBRT-UHFFFAOYSA-N
MW375.84 g/mol
LogP3.88
Rot. Bonds5

About 2-chloro-5-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid

2-chloro-5-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid (PubChem CID 5311827) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is 2-chloro-5-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid
PubChem CID5311827
Molecular FormulaC17H14ClN3O3S
Molecular Weight375.84 g/mol
Exact Mass375.04
IUPAC Name2-chloro-5-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid
SMILESCOc1ccc(Cc2n[nH]c(=S)n2-c2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C17H14ClN3O3S/c1-24-12-5-2-10(3-6-12)8-15-19-20-17(25)21(15)11-4-7-14(18)13(9-11)16(22)23/h2-7,9H,8H2,1H3,(H,20,25)(H,22,23)
InChIKeyLCESFVKXLLCBRT-UHFFFAOYSA-N
XLogP3.88
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid (CID 5311827) is 2-chloro-5-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid is COc1ccc(Cc2n[nH]c(=S)n2-c2ccc(Cl)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-chloro-5-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid?
The InChIKey is LCESFVKXLLCBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S/c1-24-12-5-2-10(3-6-12)8-15-19-20-17(25)21(15)11-4-7-14(18)13(9-11)16(22)23/h2-7,9H,8H2,1H3,(H,20,25)(H,22,23).
What are the key properties of 2-chloro-5-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid?
2-chloro-5-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid has a molecular weight of 375.84 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid is sourced from PubChem (CID 5311827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).