2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetic acid

C10H10N4O4S — CID 82202890

IUPAC2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetic acid
SMILESNc1c(S(=O)(=O)c2ccccc2)nnn1CC(=O)O
InChIInChI=1S/C10H10N4O4S/c11-9-10(12-13-14(9)6-8(15)16)19(17,18)7-4-2-1-3-5-7/h1-5H,6,11H2,(H,15,16)
InChIKeyACNIFBKTNJRGPS-UHFFFAOYSA-N
MW282.28 g/mol
LogP-0.22
Rot. Bonds4

About 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetic acid

2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetic acid (PubChem CID 82202890) has the molecular formula C10H10N4O4S and a molecular weight of 282.28 g/mol. Its IUPAC name is 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetic acid
PubChem CID82202890
Molecular FormulaC10H10N4O4S
Molecular Weight282.28 g/mol
Exact Mass282.04
IUPAC Name2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetic acid
SMILESNc1c(S(=O)(=O)c2ccccc2)nnn1CC(=O)O
InChIInChI=1S/C10H10N4O4S/c11-9-10(12-13-14(9)6-8(15)16)19(17,18)7-4-2-1-3-5-7/h1-5H,6,11H2,(H,15,16)
InChIKeyACNIFBKTNJRGPS-UHFFFAOYSA-N
XLogP-0.22
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetic acid (CID 82202890) is 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetic acid is Nc1c(S(=O)(=O)c2ccccc2)nnn1CC(=O)O.
What is the InChIKey of 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetic acid?
The InChIKey is ACNIFBKTNJRGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4S/c11-9-10(12-13-14(9)6-8(15)16)19(17,18)7-4-2-1-3-5-7/h1-5H,6,11H2,(H,15,16).
What are the key properties of 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetic acid?
2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetic acid has a molecular weight of 282.28 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 82202890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).