N-methyl-1-phenyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide

C19H16N4O2 — CID 84593484

IUPACN-methyl-1-phenyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide
SMILESC#CCOc1ccc(N(C)C(=O)c2ncn(-c3ccccc3)n2)cc1
InChIInChI=1S/C19H16N4O2/c1-3-13-25-17-11-9-15(10-12-17)22(2)19(24)18-20-14-23(21-18)16-7-5-4-6-8-16/h1,4-12,14H,13H2,2H3
InChIKeyJIJKTVTZKHKWJY-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.56
Rot. Bonds5

About N-methyl-1-phenyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide

N-methyl-1-phenyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 84593484) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is N-methyl-1-phenyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-1-phenyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID84593484
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC NameN-methyl-1-phenyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide
SMILESC#CCOc1ccc(N(C)C(=O)c2ncn(-c3ccccc3)n2)cc1
InChIInChI=1S/C19H16N4O2/c1-3-13-25-17-11-9-15(10-12-17)22(2)19(24)18-20-14-23(21-18)16-7-5-4-6-8-16/h1,4-12,14H,13H2,2H3
InChIKeyJIJKTVTZKHKWJY-UHFFFAOYSA-N
XLogP2.56
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-phenyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-methyl-1-phenyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide (CID 84593484) is N-methyl-1-phenyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-methyl-1-phenyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-methyl-1-phenyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide is C#CCOc1ccc(N(C)C(=O)c2ncn(-c3ccccc3)n2)cc1.
What is the InChIKey of N-methyl-1-phenyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is JIJKTVTZKHKWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-3-13-25-17-11-9-15(10-12-17)22(2)19(24)18-20-14-23(21-18)16-7-5-4-6-8-16/h1,4-12,14H,13H2,2H3.
What are the key properties of N-methyl-1-phenyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide?
N-methyl-1-phenyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 332.36 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-phenyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 84593484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).