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

C8H14N4O2 — CID 136849727

IUPACN-butyl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
SMILESCCCCNC(=O)c1nn(C)c(=O)[nH]1
InChIInChI=1S/C8H14N4O2/c1-3-4-5-9-7(13)6-10-8(14)12(2)11-6/h3-5H2,1-2H3,(H,9,13)(H,10,11,14)
InChIKeyQZSQSTXWPOHKCC-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.36
Rot. Bonds4

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

N-butyl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide (PubChem CID 136849727) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is N-butyl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
PubChem CID136849727
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC NameN-butyl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
SMILESCCCCNC(=O)c1nn(C)c(=O)[nH]1
InChIInChI=1S/C8H14N4O2/c1-3-4-5-9-7(13)6-10-8(14)12(2)11-6/h3-5H2,1-2H3,(H,9,13)(H,10,11,14)
InChIKeyQZSQSTXWPOHKCC-UHFFFAOYSA-N
XLogP-0.36
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-propylacetamide
CID 90542331
N,1-dimethyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 142157801
5-oxo-1-pentan-2-yl-4H-1,2,4-triazole-3-carboxamide
CID 152709792
1-ethyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 155646204
6-[(3-Aminopropyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5(2H,4H)-dione
CID 33742023
6-(Butylamino)-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 43410461
2,4-Dimethyl-6-(propylamino)-1,2,4-triazine-3,5-dione
CID 43410480
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-N-propylacetamide
CID 43410503
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-propylacetamide
CID 43410665
2,4-Dimethyl-6-(2-pyrrolidin-1-ylethylamino)-1,2,4-triazine-3,5-dione
CID 55023157
2,4-Dimethyl-6-[2-(propylamino)ethylamino]-1,2,4-triazine-3,5-dione
CID 55101131
6-[2-Aminoethyl(butyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 55242367

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-butyl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide (CID 136849727) is N-butyl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-butyl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-butyl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide is CCCCNC(=O)c1nn(C)c(=O)[nH]1.
What is the InChIKey of N-butyl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide?
The InChIKey is QZSQSTXWPOHKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-3-4-5-9-7(13)6-10-8(14)12(2)11-6/h3-5H2,1-2H3,(H,9,13)(H,10,11,14).
What are the key properties of N-butyl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide?
N-butyl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide has a molecular weight of 198.23 g/mol, XLogP of -0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136849727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).