N-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide

C22H21N5O3 — CID 53101195

IUPACN-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESCOc1ccc(Cn2nnc(C(=O)Nc3ccccc3OC)c2-n2cccc2)cc1
InChIInChI=1S/C22H21N5O3/c1-29-17-11-9-16(10-12-17)15-27-22(26-13-5-6-14-26)20(24-25-27)21(28)23-18-7-3-4-8-19(18)30-2/h3-14H,15H2,1-2H3,(H,23,28)
InChIKeyCYHQHNZIQFDNOC-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.39
Rot. Bonds7

About N-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide

N-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide (PubChem CID 53101195) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
PubChem CID53101195
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC NameN-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESCOc1ccc(Cn2nnc(C(=O)Nc3ccccc3OC)c2-n2cccc2)cc1
InChIInChI=1S/C22H21N5O3/c1-29-17-11-9-16(10-12-17)15-27-22(26-13-5-6-14-26)20(24-25-27)21(28)23-18-7-3-4-8-19(18)30-2/h3-14H,15H2,1-2H3,(H,23,28)
InChIKeyCYHQHNZIQFDNOC-UHFFFAOYSA-N
XLogP3.39
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methylphenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101181
N-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101311
N-[(3,5-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101314
N-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101323
5-amino-1-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)triazole-4-carboxamide
CID 7385975
1-[(4-chlorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101251
1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101159
1-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 50819220
1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53366234
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methoxyphenyl)benzamide
CID 48980458
1-benzyl-N-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 50819135
1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53366120

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The IUPAC name of N-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide (CID 53101195) is N-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide.
What is the SMILES notation for N-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The canonical SMILES for N-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide is COc1ccc(Cn2nnc(C(=O)Nc3ccccc3OC)c2-n2cccc2)cc1.
What is the InChIKey of N-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The InChIKey is CYHQHNZIQFDNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-29-17-11-9-16(10-12-17)15-27-22(26-13-5-6-14-26)20(24-25-27)21(28)23-18-7-3-4-8-19(18)30-2/h3-14H,15H2,1-2H3,(H,23,28).
What are the key properties of N-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
N-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide is sourced from PubChem (CID 53101195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).