2-[prop-2-ynyl(1H-1,2,4-triazole-5-carbonyl)amino]acetic acid

C8H8N4O3 — CID 79277668

IUPAC2-[prop-2-ynyl(1H-1,2,4-triazole-5-carbonyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1ncn[nH]1
InChIInChI=1S/C8H8N4O3/c1-2-3-12(4-6(13)14)8(15)7-9-5-10-11-7/h1,5H,3-4H2,(H,13,14)(H,9,10,11)
InChIKeyCZZPYGULTAULLJ-UHFFFAOYSA-N
MW208.18 g/mol
LogP-1.04
Rot. Bonds4

About 2-[prop-2-ynyl(1H-1,2,4-triazole-5-carbonyl)amino]acetic acid

2-[prop-2-ynyl(1H-1,2,4-triazole-5-carbonyl)amino]acetic acid (PubChem CID 79277668) has the molecular formula C8H8N4O3 and a molecular weight of 208.18 g/mol. Its IUPAC name is 2-[prop-2-ynyl(1H-1,2,4-triazole-5-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-ynyl(1H-1,2,4-triazole-5-carbonyl)amino]acetic acid
PubChem CID79277668
Molecular FormulaC8H8N4O3
Molecular Weight208.18 g/mol
Exact Mass208.06
IUPAC Name2-[prop-2-ynyl(1H-1,2,4-triazole-5-carbonyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1ncn[nH]1
InChIInChI=1S/C8H8N4O3/c1-2-3-12(4-6(13)14)8(15)7-9-5-10-11-7/h1,5H,3-4H2,(H,13,14)(H,9,10,11)
InChIKeyCZZPYGULTAULLJ-UHFFFAOYSA-N
XLogP-1.04
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-5-carboxamide
CID 115283265
N,N-diethyl-1H-1,2,4-triazole-5-carboxamide
CID 3345983
2-[(4-methyl-1,3-thiazole-5-carbonyl)-prop-2-ynylamino]acetic acid
CID 79274604
2-[prop-2-ynyl-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]acetic acid
CID 114608986
2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid
CID 107971562
2-[prop-2-ynyl(1,2,5-thiadiazole-3-carbonyl)amino]acetic acid
CID 79274237
2-[(3-ethyl-1-methylpyrazole-4-carbonyl)-prop-2-ynylamino]acetic acid
CID 102810254
2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid
CID 79279582
2-[(1-methylpyrazole-3-carbonyl)-prop-2-ynylamino]acetic acid
CID 103116999
2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid
CID 79273984
2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-prop-2-ynylamino]acetic acid
CID 114608988
2-[(2-methoxypyridine-3-carbonyl)-prop-2-ynylamino]acetic acid
CID 79280456

Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-ynyl(1H-1,2,4-triazole-5-carbonyl)amino]acetic acid?
The IUPAC name of 2-[prop-2-ynyl(1H-1,2,4-triazole-5-carbonyl)amino]acetic acid (CID 79277668) is 2-[prop-2-ynyl(1H-1,2,4-triazole-5-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[prop-2-ynyl(1H-1,2,4-triazole-5-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[prop-2-ynyl(1H-1,2,4-triazole-5-carbonyl)amino]acetic acid is C#CCN(CC(=O)O)C(=O)c1ncn[nH]1.
What is the InChIKey of 2-[prop-2-ynyl(1H-1,2,4-triazole-5-carbonyl)amino]acetic acid?
The InChIKey is CZZPYGULTAULLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O3/c1-2-3-12(4-6(13)14)8(15)7-9-5-10-11-7/h1,5H,3-4H2,(H,13,14)(H,9,10,11).
What are the key properties of 2-[prop-2-ynyl(1H-1,2,4-triazole-5-carbonyl)amino]acetic acid?
2-[prop-2-ynyl(1H-1,2,4-triazole-5-carbonyl)amino]acetic acid has a molecular weight of 208.18 g/mol, XLogP of -1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-ynyl(1H-1,2,4-triazole-5-carbonyl)amino]acetic acid is sourced from PubChem (CID 79277668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).