2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H12N4O3S — CID 29074490

IUPAC2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C12H12N4O3S/c1-7-14-15-12(20-6-10(17)18)16(7)9-4-2-8(3-5-9)11(13)19/h2-5H,6H2,1H3,(H2,13,19)(H,17,18)
InChIKeyTUOVGTVGLJXASO-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.85
Rot. Bonds5

About 2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29074490) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29074490
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C12H12N4O3S/c1-7-14-15-12(20-6-10(17)18)16(7)9-4-2-8(3-5-9)11(13)19/h2-5H,6H2,1H3,(H2,13,19)(H,17,18)
InChIKeyTUOVGTVGLJXASO-UHFFFAOYSA-N
XLogP0.85
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-methyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074350
2-[[4-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61469956
2-[[4-(3-cyano-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62317719
2-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3228167
1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 853334
2-[[4-(4-carbamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065086
3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 3228160
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 788503
2-[[4-(4-carbamoylphenyl)-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 100818563
1-(4-ethylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4809817
3,3-dimethyl-1-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 134066046
2-[[4-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075407

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29074490) is 2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nnc(SCC(=O)O)n1-c1ccc(C(N)=O)cc1.
What is the InChIKey of 2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is TUOVGTVGLJXASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-7-14-15-12(20-6-10(17)18)16(7)9-4-2-8(3-5-9)11(13)19/h2-5H,6H2,1H3,(H2,13,19)(H,17,18).
What are the key properties of 2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 292.32 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29074490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).