N-[(E)-pent-3-enyl]-1H-1,2,4-triazole-5-carboxamide

C8H12N4O — CID 115749138

IUPACN-[(E)-pent-3-enyl]-1H-1,2,4-triazole-5-carboxamide
SMILESC/C=C/CCNC(=O)c1ncn[nH]1
InChIInChI=1S/C8H12N4O/c1-2-3-4-5-9-8(13)7-10-6-11-12-7/h2-3,6H,4-5H2,1H3,(H,9,13)(H,10,11,12)/b3-2+
InChIKeyZQLXLGPXYLSCSV-NSCUHMNNSA-N
MW180.21 g/mol
LogP0.50
Rot. Bonds4

About N-[(E)-pent-3-enyl]-1H-1,2,4-triazole-5-carboxamide

N-[(E)-pent-3-enyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 115749138) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is N-[(E)-pent-3-enyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-pent-3-enyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID115749138
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC NameN-[(E)-pent-3-enyl]-1H-1,2,4-triazole-5-carboxamide
SMILESC/C=C/CCNC(=O)c1ncn[nH]1
InChIInChI=1S/C8H12N4O/c1-2-3-4-5-9-8(13)7-10-6-11-12-7/h2-3,6H,4-5H2,1H3,(H,9,13)(H,10,11,12)/b3-2+
InChIKeyZQLXLGPXYLSCSV-NSCUHMNNSA-N
XLogP0.50
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-carboxamide
CID 115749109
N-(5-methoxypentyl)-1H-1,2,4-triazole-5-carboxamide
CID 103824779
N-(4-methylsulfanylbutyl)-1H-1,2,4-triazole-5-carboxamide
CID 115749145
N-[(E)-pent-3-enyl]-2H-triazole-4-carboxamide
CID 115628382
N-[(2R)-2-hydroxypropyl]-1H-1,2,4-triazole-5-carboxamide
CID 103886008
N-(2-ethylbutyl)-1H-1,2,4-triazole-5-carboxamide
CID 115749130
N-[(E)-pent-3-enyl]pyrimidine-5-carboxamide
CID 104626323
2-hydroxy-4-(1H-1,2,4-triazole-5-carbonylamino)butanoic acid
CID 107831797
N-[2-[ethyl(propyl)amino]ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 103824860
N-[2-[butan-2-yl(methyl)amino]ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 103822634
N-(2,2-difluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 115283347
1H-1,2,4-triazole-5-carbohydrazide
CID 2760675

Frequently Asked Questions

What is the IUPAC name of N-[(E)-pent-3-enyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[(E)-pent-3-enyl]-1H-1,2,4-triazole-5-carboxamide (CID 115749138) is N-[(E)-pent-3-enyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[(E)-pent-3-enyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[(E)-pent-3-enyl]-1H-1,2,4-triazole-5-carboxamide is C/C=C/CCNC(=O)c1ncn[nH]1.
What is the InChIKey of N-[(E)-pent-3-enyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is ZQLXLGPXYLSCSV-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H12N4O/c1-2-3-4-5-9-8(13)7-10-6-11-12-7/h2-3,6H,4-5H2,1H3,(H,9,13)(H,10,11,12)/b3-2+.
What are the key properties of N-[(E)-pent-3-enyl]-1H-1,2,4-triazole-5-carboxamide?
N-[(E)-pent-3-enyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 180.21 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-pent-3-enyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 115749138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).