N-(2,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide

C21H17F2N5O — CID 53101182

IUPACN-(2,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESCc1ccc(Cn2nnc(C(=O)Nc3ccc(F)cc3F)c2-n2cccc2)cc1
InChIInChI=1S/C21H17F2N5O/c1-14-4-6-15(7-5-14)13-28-21(27-10-2-3-11-27)19(25-26-28)20(29)24-18-9-8-16(22)12-17(18)23/h2-12H,13H2,1H3,(H,24,29)
InChIKeySIRXZCHEQQFWFJ-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.96
Rot. Bonds5

About N-(2,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide

N-(2,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide (PubChem CID 53101182) has the molecular formula C21H17F2N5O and a molecular weight of 393.40 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
PubChem CID53101182
Molecular FormulaC21H17F2N5O
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC NameN-(2,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESCc1ccc(Cn2nnc(C(=O)Nc3ccc(F)cc3F)c2-n2cccc2)cc1
InChIInChI=1S/C21H17F2N5O/c1-14-4-6-15(7-5-14)13-28-21(27-10-2-3-11-27)19(25-26-28)20(29)24-18-9-8-16(22)12-17(18)23/h2-12H,13H2,1H3,(H,24,29)
InChIKeySIRXZCHEQQFWFJ-UHFFFAOYSA-N
XLogP3.96
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methylphenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101181
1-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 50819220
1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101159
1-[(4-chlorophenyl)methyl]-N-[(2,4-difluorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101257
N-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101195
N-(3-fluoro-4-methylphenyl)-1-[(3-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 50819055
N-[(3,5-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101314
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(2,4-difluorophenyl)-5-methyltriazole-4-carboxamide
CID 53335365
N-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101323
N-butan-2-yl-1-[(4-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101240
1-[(4-chlorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101254
5-amino-1-[(4-chlorophenyl)methyl]-N-(2,5-difluorophenyl)triazole-4-carboxamide
CID 7385962

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide (CID 53101182) is N-(2,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide is Cc1ccc(Cn2nnc(C(=O)Nc3ccc(F)cc3F)c2-n2cccc2)cc1.
What is the InChIKey of N-(2,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The InChIKey is SIRXZCHEQQFWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O/c1-14-4-6-15(7-5-14)13-28-21(27-10-2-3-11-27)19(25-26-28)20(29)24-18-9-8-16(22)12-17(18)23/h2-12H,13H2,1H3,(H,24,29).
What are the key properties of N-(2,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
N-(2,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide has a molecular weight of 393.40 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide is sourced from PubChem (CID 53101182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).