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

C17H16N4O2S — CID 28913977

IUPAC4-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESNn1c(Cc2ccccc2)nnc1SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16N4O2S/c18-21-15(10-12-4-2-1-3-5-12)19-20-17(21)24-11-13-6-8-14(9-7-13)16(22)23/h1-9H,10-11,18H2,(H,22,23)
InChIKeySBKPFRGKLZDLDJ-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.57
Rot. Bonds6

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

4-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (PubChem CID 28913977) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 4-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
PubChem CID28913977
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name4-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESNn1c(Cc2ccccc2)nnc1SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16N4O2S/c18-21-15(10-12-4-2-1-3-5-12)19-20-17(21)24-11-13-6-8-14(9-7-13)16(22)23/h1-9H,10-11,18H2,(H,22,23)
InChIKeySBKPFRGKLZDLDJ-UHFFFAOYSA-N
XLogP2.57
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 91679075
4-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 45473526
4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 933498
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 39757185
4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 1239283
4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 7845343
4-amino-6-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7590546
4-[(5-benzyltetrazol-1-yl)methyl]benzoic acid
CID 82226211
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 7388073
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-amine
CID 43075409
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7388080
methyl 4-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 7746474

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (CID 28913977) is 4-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is Nn1c(Cc2ccccc2)nnc1SCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The InChIKey is SBKPFRGKLZDLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c18-21-15(10-12-4-2-1-3-5-12)19-20-17(21)24-11-13-6-8-14(9-7-13)16(22)23/h1-9H,10-11,18H2,(H,22,23).
What are the key properties of 4-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
4-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid has a molecular weight of 340.41 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 28913977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).