2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid

C10H13N5O3 — CID 79284295

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCc1nncn1C
InChIInChI=1S/C10H13N5O3/c1-3-4-15(6-9(16)17)10(18)11-5-8-13-12-7-14(8)2/h1,7H,4-6H2,2H3,(H,11,18)(H,16,17)
InChIKeyALHXWCHAOKTWNZ-UHFFFAOYSA-N
MW251.25 g/mol
LogP-0.96
Rot. Bonds5

About 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid

2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid (PubChem CID 79284295) has the molecular formula C10H13N5O3 and a molecular weight of 251.25 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid
PubChem CID79284295
Molecular FormulaC10H13N5O3
Molecular Weight251.25 g/mol
Exact Mass251.10
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCc1nncn1C
InChIInChI=1S/C10H13N5O3/c1-3-4-15(6-9(16)17)10(18)11-5-8-13-12-7-14(8)2/h1,7H,4-6H2,2H3,(H,11,18)(H,16,17)
InChIKeyALHXWCHAOKTWNZ-UHFFFAOYSA-N
XLogP-0.96
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid (CID 79284295) is 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)NCc1nncn1C.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid?
The InChIKey is ALHXWCHAOKTWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3/c1-3-4-15(6-9(16)17)10(18)11-5-8-13-12-7-14(8)2/h1,7H,4-6H2,2H3,(H,11,18)(H,16,17).
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid?
2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid has a molecular weight of 251.25 g/mol, XLogP of -0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79284295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).