5-methyl-1-[(4-methylphenyl)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide

C21H23N5O — CID 25177005

IUPAC5-methyl-1-[(4-methylphenyl)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide
SMILESCc1ccc(Cn2nnc(C(=O)Nc3ccc4c(c3)CCNC4)c2C)cc1
InChIInChI=1S/C21H23N5O/c1-14-3-5-16(6-4-14)13-26-15(2)20(24-25-26)21(27)23-19-8-7-18-12-22-10-9-17(18)11-19/h3-8,11,22H,9-10,12-13H2,1-2H3,(H,23,27)
InChIKeyDGAZQUBPKKBZTA-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.84
Rot. Bonds4

About 5-methyl-1-[(4-methylphenyl)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide

5-methyl-1-[(4-methylphenyl)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide (PubChem CID 25177005) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 5-methyl-1-[(4-methylphenyl)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-1-[(4-methylphenyl)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide
PubChem CID25177005
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name5-methyl-1-[(4-methylphenyl)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide
SMILESCc1ccc(Cn2nnc(C(=O)Nc3ccc4c(c3)CCNC4)c2C)cc1
InChIInChI=1S/C21H23N5O/c1-14-3-5-16(6-4-14)13-26-15(2)20(24-25-26)21(27)23-19-8-7-18-12-22-10-9-17(18)11-19/h3-8,11,22H,9-10,12-13H2,1-2H3,(H,23,27)
InChIKeyDGAZQUBPKKBZTA-UHFFFAOYSA-N
XLogP2.84
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(4-methylphenyl)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide?
The IUPAC name of 5-methyl-1-[(4-methylphenyl)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide (CID 25177005) is 5-methyl-1-[(4-methylphenyl)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-1-[(4-methylphenyl)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide?
The canonical SMILES for 5-methyl-1-[(4-methylphenyl)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide is Cc1ccc(Cn2nnc(C(=O)Nc3ccc4c(c3)CCNC4)c2C)cc1.
What is the InChIKey of 5-methyl-1-[(4-methylphenyl)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide?
The InChIKey is DGAZQUBPKKBZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-14-3-5-16(6-4-14)13-26-15(2)20(24-25-26)21(27)23-19-8-7-18-12-22-10-9-17(18)11-19/h3-8,11,22H,9-10,12-13H2,1-2H3,(H,23,27).
What are the key properties of 5-methyl-1-[(4-methylphenyl)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide?
5-methyl-1-[(4-methylphenyl)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(4-methylphenyl)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide is sourced from PubChem (CID 25177005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).