1-benzyl-N-[1-(4-methoxy-2,6-dimethylphenyl)ethyl]-5-methyltriazole-4-carboxamide

C22H26N4O2 — CID 177492776

IUPAC1-benzyl-N-[1-(4-methoxy-2,6-dimethylphenyl)ethyl]-5-methyltriazole-4-carboxamide
SMILESCOc1cc(C)c(C(C)NC(=O)c2nnn(Cc3ccccc3)c2C)c(C)c1
InChIInChI=1S/C22H26N4O2/c1-14-11-19(28-5)12-15(2)20(14)16(3)23-22(27)21-17(4)26(25-24-21)13-18-9-7-6-8-10-18/h6-12,16H,13H2,1-5H3,(H,23,27)
InChIKeyQDHCEBZGWZXJGV-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.75
Rot. Bonds6

About 1-benzyl-N-[1-(4-methoxy-2,6-dimethylphenyl)ethyl]-5-methyltriazole-4-carboxamide

1-benzyl-N-[1-(4-methoxy-2,6-dimethylphenyl)ethyl]-5-methyltriazole-4-carboxamide (PubChem CID 177492776) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-benzyl-N-[1-(4-methoxy-2,6-dimethylphenyl)ethyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[1-(4-methoxy-2,6-dimethylphenyl)ethyl]-5-methyltriazole-4-carboxamide
PubChem CID177492776
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name1-benzyl-N-[1-(4-methoxy-2,6-dimethylphenyl)ethyl]-5-methyltriazole-4-carboxamide
SMILESCOc1cc(C)c(C(C)NC(=O)c2nnn(Cc3ccccc3)c2C)c(C)c1
InChIInChI=1S/C22H26N4O2/c1-14-11-19(28-5)12-15(2)20(14)16(3)23-22(27)21-17(4)26(25-24-21)13-18-9-7-6-8-10-18/h6-12,16H,13H2,1-5H3,(H,23,27)
InChIKeyQDHCEBZGWZXJGV-UHFFFAOYSA-N
XLogP3.75
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide
CID 42602961
1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603124
4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid
CID 67381998
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-benzyl-5-methyltriazole-4-carboxamide
CID 66723765
methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 59583410
N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 112822182
N-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101323
1-benzyl-5-methyl-4-prop-1-en-2-yltriazole
CID 134911995
1-[(4-bromophenyl)methyl]-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide
CID 42602924
1-[(4-ethylphenyl)methyl]-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide
CID 119046922
1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxypropyl]-5-methyltriazole-4-carboxamide
CID 119047859
1-benzyl-N-(3-indol-1-ylpropyl)-5-methyltriazole-4-carboxamide
CID 126420838

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[1-(4-methoxy-2,6-dimethylphenyl)ethyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[1-(4-methoxy-2,6-dimethylphenyl)ethyl]-5-methyltriazole-4-carboxamide (CID 177492776) is 1-benzyl-N-[1-(4-methoxy-2,6-dimethylphenyl)ethyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[1-(4-methoxy-2,6-dimethylphenyl)ethyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[1-(4-methoxy-2,6-dimethylphenyl)ethyl]-5-methyltriazole-4-carboxamide is COc1cc(C)c(C(C)NC(=O)c2nnn(Cc3ccccc3)c2C)c(C)c1.
What is the InChIKey of 1-benzyl-N-[1-(4-methoxy-2,6-dimethylphenyl)ethyl]-5-methyltriazole-4-carboxamide?
The InChIKey is QDHCEBZGWZXJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-14-11-19(28-5)12-15(2)20(14)16(3)23-22(27)21-17(4)26(25-24-21)13-18-9-7-6-8-10-18/h6-12,16H,13H2,1-5H3,(H,23,27).
What are the key properties of 1-benzyl-N-[1-(4-methoxy-2,6-dimethylphenyl)ethyl]-5-methyltriazole-4-carboxamide?
1-benzyl-N-[1-(4-methoxy-2,6-dimethylphenyl)ethyl]-5-methyltriazole-4-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[1-(4-methoxy-2,6-dimethylphenyl)ethyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 177492776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).