N-(2-methylprop-2-enyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide

C10H16N4O — CID 114618480

IUPACN-(2-methylprop-2-enyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
SMILESC=C(C)CNC(=O)c1n[nH]c(CCC)n1
InChIInChI=1S/C10H16N4O/c1-4-5-8-12-9(14-13-8)10(15)11-6-7(2)3/h2,4-6H2,1,3H3,(H,11,15)(H,12,13,14)
InChIKeyBUAUYMNDIKEASB-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.06
Rot. Bonds5

About N-(2-methylprop-2-enyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide

N-(2-methylprop-2-enyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide (PubChem CID 114618480) has the molecular formula C10H16N4O and a molecular weight of 208.26 g/mol. Its IUPAC name is N-(2-methylprop-2-enyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-methylprop-2-enyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
PubChem CID114618480
Molecular FormulaC10H16N4O
Molecular Weight208.26 g/mol
Exact Mass208.13
IUPAC NameN-(2-methylprop-2-enyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
SMILESC=C(C)CNC(=O)c1n[nH]c(CCC)n1
InChIInChI=1S/C10H16N4O/c1-4-5-8-12-9(14-13-8)10(15)11-6-7(2)3/h2,4-6H2,1,3H3,(H,11,15)(H,12,13,14)
InChIKeyBUAUYMNDIKEASB-UHFFFAOYSA-N
XLogP1.06
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.06
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

N-(4-hydroxypentyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 106137463
N-(2-hydroxy-4,4-dimethylpentyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 107155419
N-(2-methoxyethoxy)-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 82721493
methyl 2-[(2-methoxy-2-oxoethyl)-(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]acetate
CID 107858360
N-(1,2-oxazol-5-ylmethyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 114186847
2-methyl-3-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid
CID 113415863
N-[2-(2-methylpyrazol-3-yl)ethyl]-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 103010377
N-[2-(5-bromothiophen-2-yl)ethyl]-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 106039099
N-(4-ethyl-1H-pyrazol-5-yl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 104621207
ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate
CID 63356019
5-propyl-N-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-3-carboxamide
CID 114159090
5-propyl-N-(thiatriazol-5-yl)-1H-1,2,4-triazole-3-carboxamide
CID 114913702

Frequently Asked Questions

What is the IUPAC name of N-(2-methylprop-2-enyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(2-methylprop-2-enyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide (CID 114618480) is N-(2-methylprop-2-enyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(2-methylprop-2-enyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(2-methylprop-2-enyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide is C=C(C)CNC(=O)c1n[nH]c(CCC)n1.
What is the InChIKey of N-(2-methylprop-2-enyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is BUAUYMNDIKEASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O/c1-4-5-8-12-9(14-13-8)10(15)11-6-7(2)3/h2,4-6H2,1,3H3,(H,11,15)(H,12,13,14).
What are the key properties of N-(2-methylprop-2-enyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide?
N-(2-methylprop-2-enyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 208.26 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylprop-2-enyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 114618480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).