N-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-carboxamide

C9H16N4O — CID 115749109

IUPACN-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCC(C)(C)CCNC(=O)c1ncn[nH]1
InChIInChI=1S/C9H16N4O/c1-9(2,3)4-5-10-8(14)7-11-6-12-13-7/h6H,4-5H2,1-3H3,(H,10,14)(H,11,12,13)
InChIKeyZFMMKPKWPHRFID-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.97
Rot. Bonds3

About N-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-carboxamide

N-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 115749109) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID115749109
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC NameN-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCC(C)(C)CCNC(=O)c1ncn[nH]1
InChIInChI=1S/C9H16N4O/c1-9(2,3)4-5-10-8(14)7-11-6-12-13-7/h6H,4-5H2,1-3H3,(H,10,14)(H,11,12,13)
InChIKeyZFMMKPKWPHRFID-UHFFFAOYSA-N
XLogP0.97
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-hydroxy-2,2-dimethylpropyl)-1H-1,2,4-triazole-5-carboxamide
CID 115283707
N-[(E)-pent-3-enyl]-1H-1,2,4-triazole-5-carboxamide
CID 115749138
N-[(2R)-2-hydroxypropyl]-1H-1,2,4-triazole-5-carboxamide
CID 103886008
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-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 67183318
N-(2-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide
CID 115749118
N-(2-ethylbutyl)-1H-1,2,4-triazole-5-carboxamide
CID 115749130
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

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-carboxamide (CID 115749109) is N-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-carboxamide is CC(C)(C)CCNC(=O)c1ncn[nH]1.
What is the InChIKey of N-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is ZFMMKPKWPHRFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-9(2,3)4-5-10-8(14)7-11-6-12-13-7/h6H,4-5H2,1-3H3,(H,10,14)(H,11,12,13).
What are the key properties of N-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-carboxamide?
N-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 196.25 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 115749109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).