1-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-ethyltriazole-4-carboxamide

C21H28N6O — CID 166238288

IUPAC1-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-ethyltriazole-4-carboxamide
SMILESCCc1nn(C)c(CC)c1CNC(=O)c1nnn(Cc2ccccc2)c1CC
InChIInChI=1S/C21H28N6O/c1-5-17-16(18(6-2)26(4)24-17)13-22-21(28)20-19(7-3)27(25-23-20)14-15-11-9-8-10-12-15/h8-12H,5-7,13-14H2,1-4H3,(H,22,28)
InChIKeyICGJLIVIFLCFSJ-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.68
Rot. Bonds8

About 1-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-ethyltriazole-4-carboxamide

1-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-ethyltriazole-4-carboxamide (PubChem CID 166238288) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-ethyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-ethyltriazole-4-carboxamide
PubChem CID166238288
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name1-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-ethyltriazole-4-carboxamide
SMILESCCc1nn(C)c(CC)c1CNC(=O)c1nnn(Cc2ccccc2)c1CC
InChIInChI=1S/C21H28N6O/c1-5-17-16(18(6-2)26(4)24-17)13-22-21(28)20-19(7-3)27(25-23-20)14-15-11-9-8-10-12-15/h8-12H,5-7,13-14H2,1-4H3,(H,22,28)
InChIKeyICGJLIVIFLCFSJ-UHFFFAOYSA-N
XLogP2.68
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-benzyl-3,5-diethylpyrazol-4-yl)methyl]-2-chloroacetamide
CID 146094539
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 109401155
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 109401154
4-[(1-benzylimidazol-2-yl)methyl]-3,5-diethyl-1-methylpyrazole
CID 58951820
N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-4-naphthalen-1-yloxybutanamide
CID 138993702
1-benzyl-5-ethyl-N-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]triazole-4-carboxamide
CID 90292101
1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid
CID 53489605
5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 53366340
2-(3-benzyl-5-ethyltriazol-4-yl)ethanol
CID 127052472
5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
CID 114334537
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-benzyl-5-methyltriazole-4-carboxamide
CID 66723765
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine
CID 109458520

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-ethyltriazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-ethyltriazole-4-carboxamide (CID 166238288) is 1-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-ethyltriazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-ethyltriazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-ethyltriazole-4-carboxamide is CCc1nn(C)c(CC)c1CNC(=O)c1nnn(Cc2ccccc2)c1CC.
What is the InChIKey of 1-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-ethyltriazole-4-carboxamide?
The InChIKey is ICGJLIVIFLCFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-5-17-16(18(6-2)26(4)24-17)13-22-21(28)20-19(7-3)27(25-23-20)14-15-11-9-8-10-12-15/h8-12H,5-7,13-14H2,1-4H3,(H,22,28).
What are the key properties of 1-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-ethyltriazole-4-carboxamide?
1-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-ethyltriazole-4-carboxamide has a molecular weight of 380.50 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-5-ethyltriazole-4-carboxamide is sourced from PubChem (CID 166238288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).