2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid

C12H14N4O2S — CID 105345180

IUPAC2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
SMILESCn1c(N)nnc1SCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H14N4O2S/c1-16-11(13)14-15-12(16)19-7-9-4-2-8(3-5-9)6-10(17)18/h2-5H,6-7H2,1H3,(H2,13,14)(H,17,18)
InChIKeyIHQXUOGYBZRPJD-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.32
Rot. Bonds5

About 2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid

2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid (PubChem CID 105345180) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
PubChem CID105345180
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
SMILESCn1c(N)nnc1SCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H14N4O2S/c1-16-11(13)14-15-12(16)19-7-9-4-2-8(3-5-9)6-10(17)18/h2-5H,6-7H2,1H3,(H2,13,14)(H,17,18)
InChIKeyIHQXUOGYBZRPJD-UHFFFAOYSA-N
XLogP1.32
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-iodophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 65479243
2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 105345060
4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-chlorobenzamide
CID 102668272
4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80731546
5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47158248
2-amino-3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 65442021
5-[(4-fluoro-2-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 113411921
3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 61468082
5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47059809
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 47158239
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-ethylacetamide
CID 60732754
5-[(2,5-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 65317727

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid (CID 105345180) is 2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid is Cn1c(N)nnc1SCc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid?
The InChIKey is IHQXUOGYBZRPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-16-11(13)14-15-12(16)19-7-9-4-2-8(3-5-9)6-10(17)18/h2-5H,6-7H2,1H3,(H2,13,14)(H,17,18).
What are the key properties of 2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid?
2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid has a molecular weight of 278.34 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid is sourced from PubChem (CID 105345180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).