4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-methylbut-2-enoic acid

C7H10N4O2S — CID 77005693

IUPAC4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CSc1nncn1N
InChIInChI=1S/C7H10N4O2S/c1-5(2-6(12)13)3-14-7-10-9-4-11(7)8/h2,4H,3,8H2,1H3,(H,12,13)
InChIKeyASZNGCNNKQQHEG-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.11
Rot. Bonds4

About 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-methylbut-2-enoic acid

4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-methylbut-2-enoic acid (PubChem CID 77005693) has the molecular formula C7H10N4O2S and a molecular weight of 214.25 g/mol. Its IUPAC name is 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-methylbut-2-enoic acid
PubChem CID77005693
Molecular FormulaC7H10N4O2S
Molecular Weight214.25 g/mol
Exact Mass214.05
IUPAC Name4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CSc1nncn1N
InChIInChI=1S/C7H10N4O2S/c1-5(2-6(12)13)3-14-7-10-9-4-11(7)8/h2,4H,3,8H2,1H3,(H,12,13)
InChIKeyASZNGCNNKQQHEG-UHFFFAOYSA-N
XLogP0.11
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-methylbut-2-enoic acid (CID 77005693) is 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CSc1nncn1N.
What is the InChIKey of 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-methylbut-2-enoic acid?
The InChIKey is ASZNGCNNKQQHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2S/c1-5(2-6(12)13)3-14-7-10-9-4-11(7)8/h2,4H,3,8H2,1H3,(H,12,13).
What are the key properties of 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-methylbut-2-enoic acid?
4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-methylbut-2-enoic acid has a molecular weight of 214.25 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-methylbut-2-enoic acid is sourced from PubChem (CID 77005693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).