2-[(Z)-[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

C14H12N6O2S — CID 6404164

IUPAC2-[(Z)-[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
SMILESCc1cc(-c2n[nH]c(=S)n2/N=C\c2ccccc2C(=O)O)n[nH]1
InChIInChI=1S/C14H12N6O2S/c1-8-6-11(17-16-8)12-18-19-14(23)20(12)15-7-9-4-2-3-5-10(9)13(21)22/h2-7H,1H3,(H,16,17)(H,19,23)(H,21,22)/b15-7-
InChIKeyGYTZJIJHIGPANV-CHHVJCJISA-N
MW328.36 g/mol
LogP2.22
Rot. Bonds4

About 2-[(Z)-[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

2-[(Z)-[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid (PubChem CID 6404164) has the molecular formula C14H12N6O2S and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-[(Z)-[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid.

Molecular Properties

Compound Name2-[(Z)-[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
PubChem CID6404164
Molecular FormulaC14H12N6O2S
Molecular Weight328.36 g/mol
Exact Mass328.07
IUPAC Name2-[(Z)-[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
SMILESCc1cc(-c2n[nH]c(=S)n2/N=C\c2ccccc2C(=O)O)n[nH]1
InChIInChI=1S/C14H12N6O2S/c1-8-6-11(17-16-8)12-18-19-14(23)20(12)15-7-9-4-2-3-5-10(9)13(21)22/h2-7H,1H3,(H,16,17)(H,19,23)(H,21,22)/b15-7-
InChIKeyGYTZJIJHIGPANV-CHHVJCJISA-N
XLogP2.22
TPSA111.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
CID 7672202
2-[(E)-[3-(3-phenylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 162675774
4-[(2-fluorophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1416645
2-[(E)-[3-(3,5-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 162655404
4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1389025
4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 136671534
4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1401365
4-[(Z)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6866726
3-(5-methyl-1H-pyrazol-3-yl)-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6403976
3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6868074
2-[(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
CID 951329
4-[(Z)-(3-chlorophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6403953

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The IUPAC name of 2-[(Z)-[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid (CID 6404164) is 2-[(Z)-[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid.
What is the SMILES notation for 2-[(Z)-[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The canonical SMILES for 2-[(Z)-[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid is Cc1cc(-c2n[nH]c(=S)n2/N=C\c2ccccc2C(=O)O)n[nH]1.
What is the InChIKey of 2-[(Z)-[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
The InChIKey is GYTZJIJHIGPANV-CHHVJCJISA-N. The full InChI is InChI=1S/C14H12N6O2S/c1-8-6-11(17-16-8)12-18-19-14(23)20(12)15-7-9-4-2-3-5-10(9)13(21)22/h2-7H,1H3,(H,16,17)(H,19,23)(H,21,22)/b15-7-.
What are the key properties of 2-[(Z)-[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid?
2-[(Z)-[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid has a molecular weight of 328.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[3-(5-methyl-1H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid is sourced from PubChem (CID 6404164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).