3-methyl-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]-5-phenyltriazole-4-carboxamide

C16H18N6O — CID 166306214

IUPAC3-methyl-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]-5-phenyltriazole-4-carboxamide
SMILESCc1ncc(CCNC(=O)c2c(-c3ccccc3)nnn2C)[nH]1
InChIInChI=1S/C16H18N6O/c1-11-18-10-13(19-11)8-9-17-16(23)15-14(20-21-22(15)2)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,17,23)(H,18,19)
InChIKeyAJKCFRAKWBYRLY-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.49
Rot. Bonds5

About 3-methyl-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]-5-phenyltriazole-4-carboxamide

3-methyl-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]-5-phenyltriazole-4-carboxamide (PubChem CID 166306214) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-methyl-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]-5-phenyltriazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]-5-phenyltriazole-4-carboxamide
PubChem CID166306214
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name3-methyl-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]-5-phenyltriazole-4-carboxamide
SMILESCc1ncc(CCNC(=O)c2c(-c3ccccc3)nnn2C)[nH]1
InChIInChI=1S/C16H18N6O/c1-11-18-10-13(19-11)8-9-17-16(23)15-14(20-21-22(15)2)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,17,23)(H,18,19)
InChIKeyAJKCFRAKWBYRLY-UHFFFAOYSA-N
XLogP1.49
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]-5-phenyltriazole-4-carboxamide?
The IUPAC name of 3-methyl-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]-5-phenyltriazole-4-carboxamide (CID 166306214) is 3-methyl-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]-5-phenyltriazole-4-carboxamide.
What is the SMILES notation for 3-methyl-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]-5-phenyltriazole-4-carboxamide?
The canonical SMILES for 3-methyl-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]-5-phenyltriazole-4-carboxamide is Cc1ncc(CCNC(=O)c2c(-c3ccccc3)nnn2C)[nH]1.
What is the InChIKey of 3-methyl-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]-5-phenyltriazole-4-carboxamide?
The InChIKey is AJKCFRAKWBYRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-11-18-10-13(19-11)8-9-17-16(23)15-14(20-21-22(15)2)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,17,23)(H,18,19).
What are the key properties of 3-methyl-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]-5-phenyltriazole-4-carboxamide?
3-methyl-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]-5-phenyltriazole-4-carboxamide has a molecular weight of 310.36 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 166306214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).