3-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide

C9H13N7O — CID 62793528

IUPAC3-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCn1ccnc1CCNC(=O)c1nc(N)n[nH]1
InChIInChI=1S/C9H13N7O/c1-16-5-4-11-6(16)2-3-12-8(17)7-13-9(10)15-14-7/h4-5H,2-3H2,1H3,(H,12,17)(H3,10,13,14,15)
InChIKeyKYTCCEJXSITCLL-UHFFFAOYSA-N
MW235.25 g/mol
LogP-0.91
Rot. Bonds4

About 3-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide

3-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62793528) has the molecular formula C9H13N7O and a molecular weight of 235.25 g/mol. Its IUPAC name is 3-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID62793528
Molecular FormulaC9H13N7O
Molecular Weight235.25 g/mol
Exact Mass235.12
IUPAC Name3-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCn1ccnc1CCNC(=O)c1nc(N)n[nH]1
InChIInChI=1S/C9H13N7O/c1-16-5-4-11-6(16)2-3-12-8(17)7-13-9(10)15-14-7/h4-5H,2-3H2,1H3,(H,12,17)(H3,10,13,14,15)
InChIKeyKYTCCEJXSITCLL-UHFFFAOYSA-N
XLogP-0.91
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide (CID 62793528) is 3-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide is Cn1ccnc1CCNC(=O)c1nc(N)n[nH]1.
What is the InChIKey of 3-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is KYTCCEJXSITCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7O/c1-16-5-4-11-6(16)2-3-12-8(17)7-13-9(10)15-14-7/h4-5H,2-3H2,1H3,(H,12,17)(H3,10,13,14,15).
What are the key properties of 3-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 235.25 g/mol, XLogP of -0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62793528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).