N-butan-2-yl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide

C8H14N4O2 — CID 136849729

IUPACN-butan-2-yl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
SMILESCCC(C)NC(=O)c1nn(C)c(=O)[nH]1
InChIInChI=1S/C8H14N4O2/c1-4-5(2)9-7(13)6-10-8(14)12(3)11-6/h5H,4H2,1-3H3,(H,9,13)(H,10,11,14)
InChIKeyANDLZYAUUDGFJW-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.36
Rot. Bonds3

About N-butan-2-yl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide

N-butan-2-yl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide (PubChem CID 136849729) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is N-butan-2-yl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
PubChem CID136849729
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC NameN-butan-2-yl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
SMILESCCC(C)NC(=O)c1nn(C)c(=O)[nH]1
InChIInChI=1S/C8H14N4O2/c1-4-5(2)9-7(13)6-10-8(14)12(3)11-6/h5H,4H2,1-3H3,(H,9,13)(H,10,11,14)
InChIKeyANDLZYAUUDGFJW-UHFFFAOYSA-N
XLogP-0.36
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-propylacetamide
CID 84597200
N-cyclopropyl-2-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide
CID 71793614
2-(4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-propylacetamide
CID 90542331
N-isopropyl-2-(4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide
CID 90542382
6-[1-(Diethylamino)propan-2-ylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 61808430
6-[2-Aminopropyl(methyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 63760136
2-(3-Methyl-5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)acetamide
CID 70382788
6-[1-(Dimethylamino)propan-2-ylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 82938623
N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
CID 136452483
5-oxo-1-pentan-2-yl-4H-1,2,4-triazole-3-carboxamide
CID 152709792
2,4-Dimethyl-6-(pentan-3-ylamino)-1,2,4-triazine-3,5-dione
CID 43410433
6-(Butan-2-ylamino)-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 43410448

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-butan-2-yl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide (CID 136849729) is N-butan-2-yl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-butan-2-yl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide is CCC(C)NC(=O)c1nn(C)c(=O)[nH]1.
What is the InChIKey of N-butan-2-yl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide?
The InChIKey is ANDLZYAUUDGFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-4-5(2)9-7(13)6-10-8(14)12(3)11-6/h5H,4H2,1-3H3,(H,9,13)(H,10,11,14).
What are the key properties of N-butan-2-yl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide?
N-butan-2-yl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide has a molecular weight of 198.23 g/mol, XLogP of -0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136849729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).