4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid

C18H17N3O2S — CID 900759

IUPAC4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESCn1c(Cc2ccccc2)nnc1SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H17N3O2S/c1-21-16(11-13-5-3-2-4-6-13)19-20-18(21)24-12-14-7-9-15(10-8-14)17(22)23/h2-10H,11-12H2,1H3,(H,22,23)
InChIKeyKVXGAOXQYIBICW-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.40
Rot. Bonds6

About 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid

4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (PubChem CID 900759) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
PubChem CID900759
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESCn1c(Cc2ccccc2)nnc1SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H17N3O2S/c1-21-16(11-13-5-3-2-4-6-13)19-20-18(21)24-12-14-7-9-15(10-8-14)17(22)23/h2-10H,11-12H2,1H3,(H,22,23)
InChIKeyKVXGAOXQYIBICW-UHFFFAOYSA-N
XLogP3.40
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (CID 900759) is 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is Cn1c(Cc2ccccc2)nnc1SCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The InChIKey is KVXGAOXQYIBICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-21-16(11-13-5-3-2-4-6-13)19-20-18(21)24-12-14-7-9-15(10-8-14)17(22)23/h2-10H,11-12H2,1H3,(H,22,23).
What are the key properties of 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid has a molecular weight of 339.42 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 900759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).