N-benzyl-5-methyl-1-(4-propoxyphenyl)triazole-4-carboxamide

C20H22N4O2 — CID 17015548

IUPACN-benzyl-5-methyl-1-(4-propoxyphenyl)triazole-4-carboxamide
SMILESCCCOc1ccc(-n2nnc(C(=O)NCc3ccccc3)c2C)cc1
InChIInChI=1S/C20H22N4O2/c1-3-13-26-18-11-9-17(10-12-18)24-15(2)19(22-23-24)20(25)21-14-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,21,25)
InChIKeyLKVSMCBFXCTOLV-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.29
Rot. Bonds7

About N-benzyl-5-methyl-1-(4-propoxyphenyl)triazole-4-carboxamide

N-benzyl-5-methyl-1-(4-propoxyphenyl)triazole-4-carboxamide (PubChem CID 17015548) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-benzyl-5-methyl-1-(4-propoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-methyl-1-(4-propoxyphenyl)triazole-4-carboxamide
PubChem CID17015548
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC NameN-benzyl-5-methyl-1-(4-propoxyphenyl)triazole-4-carboxamide
SMILESCCCOc1ccc(-n2nnc(C(=O)NCc3ccccc3)c2C)cc1
InChIInChI=1S/C20H22N4O2/c1-3-13-26-18-11-9-17(10-12-18)24-15(2)19(22-23-24)20(25)21-14-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,21,25)
InChIKeyLKVSMCBFXCTOLV-UHFFFAOYSA-N
XLogP3.29
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-N-phenyl-1-(4-propoxyphenyl)triazole-4-carboxamide
CID 17014853
N-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
CID 16654263
N-benzyl-5-(methoxymethyl)-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 16651847
N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 55598581
N-[(3-ethoxyphenyl)methyl]-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 46858061
1-(4-hexoxyphenyl)-5-methyltriazole-4-carboxamide
CID 82199810
1-(4-bromophenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858215
1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858321
1-(4-bromophenyl)-5-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
CID 46858232
1-(3-methoxyphenyl)-N-[(4-propoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 53332564
1-(4-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858206
N-benzyl-4-[(4-propoxybenzoyl)amino]benzamide
CID 28639944

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-methyl-1-(4-propoxyphenyl)triazole-4-carboxamide?
The IUPAC name of N-benzyl-5-methyl-1-(4-propoxyphenyl)triazole-4-carboxamide (CID 17015548) is N-benzyl-5-methyl-1-(4-propoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-5-methyl-1-(4-propoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for N-benzyl-5-methyl-1-(4-propoxyphenyl)triazole-4-carboxamide is CCCOc1ccc(-n2nnc(C(=O)NCc3ccccc3)c2C)cc1.
What is the InChIKey of N-benzyl-5-methyl-1-(4-propoxyphenyl)triazole-4-carboxamide?
The InChIKey is LKVSMCBFXCTOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-3-13-26-18-11-9-17(10-12-18)24-15(2)19(22-23-24)20(25)21-14-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,21,25).
What are the key properties of N-benzyl-5-methyl-1-(4-propoxyphenyl)triazole-4-carboxamide?
N-benzyl-5-methyl-1-(4-propoxyphenyl)triazole-4-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-methyl-1-(4-propoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 17015548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).