N-(3-methylbut-2-enyl)-2H-triazole-4-carboxamide

C8H12N4O — CID 103528182

IUPACN-(3-methylbut-2-enyl)-2H-triazole-4-carboxamide
SMILESCC(C)=CCNC(=O)c1cn[nH]n1
InChIInChI=1S/C8H12N4O/c1-6(2)3-4-9-8(13)7-5-10-12-11-7/h3,5H,4H2,1-2H3,(H,9,13)(H,10,11,12)
InChIKeyJGTOEXRPWMELLA-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.50
Rot. Bonds3

About N-(3-methylbut-2-enyl)-2H-triazole-4-carboxamide

N-(3-methylbut-2-enyl)-2H-triazole-4-carboxamide (PubChem CID 103528182) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is N-(3-methylbut-2-enyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylbut-2-enyl)-2H-triazole-4-carboxamide
PubChem CID103528182
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC NameN-(3-methylbut-2-enyl)-2H-triazole-4-carboxamide
SMILESCC(C)=CCNC(=O)c1cn[nH]n1
InChIInChI=1S/C8H12N4O/c1-6(2)3-4-9-8(13)7-5-10-12-11-7/h3,5H,4H2,1-2H3,(H,9,13)(H,10,11,12)
InChIKeyJGTOEXRPWMELLA-UHFFFAOYSA-N
XLogP0.50
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2H-triazole-4-carbohydrazide
CID 50989778
N-propyl-2H-triazole-4-carboxamide
CID 54219715
N-[(E)-pent-3-enyl]-2H-triazole-4-carboxamide
CID 115628382
N-benzyl-2H-triazole-4-carboxamide
CID 47334751
N-[2-(carbamoylamino)ethyl]-2H-triazole-4-carboxamide
CID 78995318
(2R)-2-(2H-triazole-4-carbonylamino)propanoic acid
CID 78929265
N-(2-chloroprop-2-enyl)-2H-triazole-4-carboxamide
CID 115636783
N-(2-methyl-2-phenylpropyl)-2H-triazole-4-carboxamide
CID 47338743
N-(2-methoxypropyl)-2H-triazole-4-carboxamide
CID 102700159
N-(3-formamidopropyl)-2H-triazole-4-carboxamide
CID 110475421
N-(2-hydroxy-2-methylbutyl)-2H-triazole-4-carboxamide
CID 79038825
N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2H-triazole-4-carboxamide
CID 103824821

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbut-2-enyl)-2H-triazole-4-carboxamide?
The IUPAC name of N-(3-methylbut-2-enyl)-2H-triazole-4-carboxamide (CID 103528182) is N-(3-methylbut-2-enyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(3-methylbut-2-enyl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(3-methylbut-2-enyl)-2H-triazole-4-carboxamide is CC(C)=CCNC(=O)c1cn[nH]n1.
What is the InChIKey of N-(3-methylbut-2-enyl)-2H-triazole-4-carboxamide?
The InChIKey is JGTOEXRPWMELLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-6(2)3-4-9-8(13)7-5-10-12-11-7/h3,5H,4H2,1-2H3,(H,9,13)(H,10,11,12).
What are the key properties of N-(3-methylbut-2-enyl)-2H-triazole-4-carboxamide?
N-(3-methylbut-2-enyl)-2H-triazole-4-carboxamide has a molecular weight of 180.21 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbut-2-enyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 103528182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).