5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]triazole-4-carboxamide

C20H23N7O2 — CID 71288598

IUPAC5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]triazole-4-carboxamide
SMILESCn1cc(-c2ccccc2)nc1CCNC(=O)c1c(C(=O)N2CCC2)nnn1C
InChIInChI=1S/C20H23N7O2/c1-25-13-15(14-7-4-3-5-8-14)22-16(25)9-10-21-19(28)18-17(23-24-26(18)2)20(29)27-11-6-12-27/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,21,28)
InChIKeyPYWBNNKZZYYSLI-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.03
Rot. Bonds6

About 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]triazole-4-carboxamide

5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]triazole-4-carboxamide (PubChem CID 71288598) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]triazole-4-carboxamide
PubChem CID71288598
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]triazole-4-carboxamide
SMILESCn1cc(-c2ccccc2)nc1CCNC(=O)c1c(C(=O)N2CCC2)nnn1C
InChIInChI=1S/C20H23N7O2/c1-25-13-15(14-7-4-3-5-8-14)22-16(25)9-10-21-19(28)18-17(23-24-26(18)2)20(29)27-11-6-12-27/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,21,28)
InChIKeyPYWBNNKZZYYSLI-UHFFFAOYSA-N
XLogP1.03
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]triazole-4-carboxamide?
The IUPAC name of 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]triazole-4-carboxamide (CID 71288598) is 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]triazole-4-carboxamide is Cn1cc(-c2ccccc2)nc1CCNC(=O)c1c(C(=O)N2CCC2)nnn1C.
What is the InChIKey of 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]triazole-4-carboxamide?
The InChIKey is PYWBNNKZZYYSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-25-13-15(14-7-4-3-5-8-14)22-16(25)9-10-21-19(28)18-17(23-24-26(18)2)20(29)27-11-6-12-27/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,21,28).
What are the key properties of 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]triazole-4-carboxamide?
5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]triazole-4-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 71288598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).