N-(2-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide

C9H16N4O — CID 115749118

IUPACN-(2-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCCCC(C)(C)NC(=O)c1ncn[nH]1
InChIInChI=1S/C9H16N4O/c1-4-5-9(2,3)12-8(14)7-10-6-11-13-7/h6H,4-5H2,1-3H3,(H,12,14)(H,10,11,13)
InChIKeyFLLHJAPEPGWSPC-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.11
Rot. Bonds4

About N-(2-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide

N-(2-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 115749118) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is N-(2-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID115749118
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC NameN-(2-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCCCC(C)(C)NC(=O)c1ncn[nH]1
InChIInChI=1S/C9H16N4O/c1-4-5-9(2,3)12-8(14)7-10-6-11-13-7/h6H,4-5H2,1-3H3,(H,12,14)(H,10,11,13)
InChIKeyFLLHJAPEPGWSPC-UHFFFAOYSA-N
XLogP1.11
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-(1H-1,2,4-triazole-5-carbonylamino)propanoic acid
CID 63652597
N-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-carboxamide
CID 115749109
1H-1,2,4-triazole-5-carbohydrazide
CID 2760675
N-(3-hydroxy-2,2-dimethylpropyl)-1H-1,2,4-triazole-5-carboxamide
CID 115283707
N-(2-ethylbutyl)-1H-1,2,4-triazole-5-carboxamide
CID 115749130
N-(5-propyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-carboxamide
CID 115747889
2-(1H-1,2,4-triazole-5-carbonylamino)butanoic acid
CID 63654157
N-(1-aminobutan-2-yl)-1H-1,2,4-triazole-5-carboxamide
CID 65193517
2-(1H-1,2,4-triazole-5-carbonylamino)pentanoic acid
CID 63654513
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 113276442
N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 67183318
N-[2-[ethyl(propyl)amino]ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 103824860

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-(2-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide (CID 115749118) is N-(2-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-(2-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-(2-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide is CCCC(C)(C)NC(=O)c1ncn[nH]1.
What is the InChIKey of N-(2-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is FLLHJAPEPGWSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-4-5-9(2,3)12-8(14)7-10-6-11-13-7/h6H,4-5H2,1-3H3,(H,12,14)(H,10,11,13).
What are the key properties of N-(2-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide?
N-(2-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 196.25 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 115749118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).