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

C11H10N4O3S — CID 29065086

IUPAC2-[[4-(4-carbamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNC(=O)c1ccc(-n2cnnc2SCC(=O)O)cc1
InChIInChI=1S/C11H10N4O3S/c12-10(18)7-1-3-8(4-2-7)15-6-13-14-11(15)19-5-9(16)17/h1-4,6H,5H2,(H2,12,18)(H,16,17)
InChIKeyPTPXCNLXGXOMNI-UHFFFAOYSA-N
MW278.29 g/mol
LogP0.54
Rot. Bonds5

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

2-[[4-(4-carbamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29065086) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-[[4-(4-carbamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-carbamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29065086
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC Name2-[[4-(4-carbamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESNC(=O)c1ccc(-n2cnnc2SCC(=O)O)cc1
InChIInChI=1S/C11H10N4O3S/c12-10(18)7-1-3-8(4-2-7)15-6-13-14-11(15)19-5-9(16)17/h1-4,6H,5H2,(H2,12,18)(H,16,17)
InChIKeyPTPXCNLXGXOMNI-UHFFFAOYSA-N
XLogP0.54
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065326
2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107791488
2-[[4-(6-bromonaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 81266814
2-[[4-(3-chloro-4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43348171
2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074490
2-[[4-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64854975
2-[[4-(2,3,4,5,6-pentafluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115564672
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 90480631
2-[[4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065120
(2R)-3-amino-2-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile
CID 2453714
1-(4-phenylpiperazin-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819769

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-carbamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-carbamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29065086) is 2-[[4-(4-carbamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-carbamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-carbamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is NC(=O)c1ccc(-n2cnnc2SCC(=O)O)cc1.
What is the InChIKey of 2-[[4-(4-carbamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is PTPXCNLXGXOMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S/c12-10(18)7-1-3-8(4-2-7)15-6-13-14-11(15)19-5-9(16)17/h1-4,6H,5H2,(H2,12,18)(H,16,17).
What are the key properties of 2-[[4-(4-carbamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(4-carbamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 278.29 g/mol, XLogP of 0.54, 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)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29065086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).