2-[(4-amino-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid

C4H6N4O3S — CID 63748539

IUPAC2-[(4-amino-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESNn1c(SCC(=O)O)n[nH]c1=O
InChIInChI=1S/C4H6N4O3S/c5-8-3(11)6-7-4(8)12-1-2(9)10/h1,5H2,(H,6,11)(H,9,10)
InChIKeyMLDUEMKOIVVDJD-UHFFFAOYSA-N
MW190.18 g/mol
LogP-1.54
Rot. Bonds3

About 2-[(4-amino-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid

2-[(4-amino-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 63748539) has the molecular formula C4H6N4O3S and a molecular weight of 190.18 g/mol. Its IUPAC name is 2-[(4-amino-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-amino-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID63748539
Molecular FormulaC4H6N4O3S
Molecular Weight190.18 g/mol
Exact Mass190.02
IUPAC Name2-[(4-amino-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESNn1c(SCC(=O)O)n[nH]c1=O
InChIInChI=1S/C4H6N4O3S/c5-8-3(11)6-7-4(8)12-1-2(9)10/h1,5H2,(H,6,11)(H,9,10)
InChIKeyMLDUEMKOIVVDJD-UHFFFAOYSA-N
XLogP-1.54
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.18
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-3-ethylsulfanyl-1H-1,2,4-triazol-5-one
CID 19799793
2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102908249
2-[[5-oxo-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114169829
2-[[4-[(1-methylcyclopentyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63829253
2-[[4-(1-methylcyclopentyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64687440
2-[[5-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79350789
2-[[4-(5-bromo-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114223154
2-[[4-(2,5-dibromophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55129885
2-[[5-oxo-4-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113328129
2-[[5-oxo-4-(2,3,3-trimethylbutyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83146666
2-[[4-(1-cyclopropylethyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62897481
2-[[5-oxo-4-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896008

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-amino-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 63748539) is 2-[(4-amino-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-amino-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-amino-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid is Nn1c(SCC(=O)O)n[nH]c1=O.
What is the InChIKey of 2-[(4-amino-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is MLDUEMKOIVVDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O3S/c5-8-3(11)6-7-4(8)12-1-2(9)10/h1,5H2,(H,6,11)(H,9,10).
What are the key properties of 2-[(4-amino-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(4-amino-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 190.18 g/mol, XLogP of -1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 63748539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).