N-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-5-carboxamide

C9H12N4O — CID 115283265

IUPACN-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-5-carboxamide
SMILESC#CCN(CCC)C(=O)c1ncn[nH]1
InChIInChI=1S/C9H12N4O/c1-3-5-13(6-4-2)9(14)8-10-7-11-12-8/h1,7H,4-6H2,2H3,(H,10,11,12)
InChIKeyVKHUUADQHQQIPP-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.29
Rot. Bonds4

About N-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-5-carboxamide

N-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-5-carboxamide (PubChem CID 115283265) has the molecular formula C9H12N4O and a molecular weight of 192.22 g/mol. Its IUPAC name is N-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-5-carboxamide
PubChem CID115283265
Molecular FormulaC9H12N4O
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC NameN-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-5-carboxamide
SMILESC#CCN(CCC)C(=O)c1ncn[nH]1
InChIInChI=1S/C9H12N4O/c1-3-5-13(6-4-2)9(14)8-10-7-11-12-8/h1,7H,4-6H2,2H3,(H,10,11,12)
InChIKeyVKHUUADQHQQIPP-UHFFFAOYSA-N
XLogP0.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[prop-2-ynyl(1H-1,2,4-triazole-5-carbonyl)amino]acetic acid
CID 79277668
N,N-diethyl-1H-1,2,4-triazole-5-carboxamide
CID 3345983
3-amino-N-propyl-N-prop-2-ynylpyridine-2-carboxamide
CID 104742747
N-[2-[ethyl(propyl)amino]ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 103824860
6-bromo-N-propyl-N-prop-2-ynylpyridine-2-carboxamide
CID 103889845
2-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 78970596
2-bromo-N-propyl-N-prop-2-ynylpyridine-3-carboxamide
CID 103754870
N-propyl-N-prop-2-ynylquinoxaline-5-carboxamide
CID 104577691
2-bromo-N-propyl-N-prop-2-ynylbenzamide
CID 78971034
2,3-dichloro-N-propyl-N-prop-2-ynylbenzamide
CID 78971088
3-bromo-N-propyl-N-prop-2-ynylthiophene-2-carboxamide
CID 78970456
2,3-dimethyl-N-propyl-N-prop-2-ynylbenzamide
CID 78971123

Frequently Asked Questions

What is the IUPAC name of N-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-5-carboxamide (CID 115283265) is N-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-5-carboxamide is C#CCN(CCC)C(=O)c1ncn[nH]1.
What is the InChIKey of N-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is VKHUUADQHQQIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O/c1-3-5-13(6-4-2)9(14)8-10-7-11-12-8/h1,7H,4-6H2,2H3,(H,10,11,12).
What are the key properties of N-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-5-carboxamide?
N-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 192.22 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-N-prop-2-ynyl-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 115283265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).