3-amino-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-5-carboxamide

C8H13N5O — CID 106187377

IUPAC3-amino-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCC(C)=CCNC(=O)c1nc(N)n[nH]1
InChIInChI=1S/C8H13N5O/c1-5(2)3-4-10-7(14)6-11-8(9)13-12-6/h3H,4H2,1-2H3,(H,10,14)(H3,9,11,12,13)
InChIKeyKGZRGAXIFCNUDU-UHFFFAOYSA-N
MW195.23 g/mol
LogP0.08
Rot. Bonds3

About 3-amino-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-5-carboxamide

3-amino-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 106187377) has the molecular formula C8H13N5O and a molecular weight of 195.23 g/mol. Its IUPAC name is 3-amino-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID106187377
Molecular FormulaC8H13N5O
Molecular Weight195.23 g/mol
Exact Mass195.11
IUPAC Name3-amino-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCC(C)=CCNC(=O)c1nc(N)n[nH]1
InChIInChI=1S/C8H13N5O/c1-5(2)3-4-10-7(14)6-11-8(9)13-12-6/h3H,4H2,1-2H3,(H,10,14)(H3,9,11,12,13)
InChIKeyKGZRGAXIFCNUDU-UHFFFAOYSA-N
XLogP0.08
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.23
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-5-carboxamide (CID 106187377) is 3-amino-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-5-carboxamide is CC(C)=CCNC(=O)c1nc(N)n[nH]1.
What is the InChIKey of 3-amino-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is KGZRGAXIFCNUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O/c1-5(2)3-4-10-7(14)6-11-8(9)13-12-6/h3H,4H2,1-2H3,(H,10,14)(H3,9,11,12,13).
What are the key properties of 3-amino-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 195.23 g/mol, XLogP of 0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 106187377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).