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

C21H16ClF2N5O — CID 53101257

IUPAC1-[(4-chlorophenyl)methyl]-N-[(2,4-difluorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1nnn(Cc2ccc(Cl)cc2)c1-n1cccc1
InChIInChI=1S/C21H16ClF2N5O/c22-16-6-3-14(4-7-16)13-29-21(28-9-1-2-10-28)19(26-27-29)20(30)25-12-15-5-8-17(23)11-18(15)24/h1-11H,12-13H2,(H,25,30)
InChIKeyWFCRKRLBKKGPHY-UHFFFAOYSA-N
MW427.84 g/mol
LogP3.98
Rot. Bonds6

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

1-[(4-chlorophenyl)methyl]-N-[(2,4-difluorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide (PubChem CID 53101257) has the molecular formula C21H16ClF2N5O and a molecular weight of 427.84 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[(2,4-difluorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[(2,4-difluorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
PubChem CID53101257
Molecular FormulaC21H16ClF2N5O
Molecular Weight427.84 g/mol
Exact Mass427.10
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[(2,4-difluorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1nnn(Cc2ccc(Cl)cc2)c1-n1cccc1
InChIInChI=1S/C21H16ClF2N5O/c22-16-6-3-14(4-7-16)13-29-21(28-9-1-2-10-28)19(26-27-29)20(30)25-12-15-5-8-17(23)11-18(15)24/h1-11H,12-13H2,(H,25,30)
InChIKeyWFCRKRLBKKGPHY-UHFFFAOYSA-N
XLogP3.98
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101159
1-[(4-chlorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101254
1-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 50819220
N-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101311
N-(2,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101182
1-[(4-chlorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101251
N-[(3,5-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101314
1-benzyl-N-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 50819135
N-butan-2-yl-1-[(4-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101240
1-benzyl-N-[(3-bromophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 50819152
N-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101323
1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 53123619

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(2,4-difluorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(2,4-difluorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide (CID 53101257) is 1-[(4-chlorophenyl)methyl]-N-[(2,4-difluorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[(2,4-difluorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[(2,4-difluorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide is O=C(NCc1ccc(F)cc1F)c1nnn(Cc2ccc(Cl)cc2)c1-n1cccc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[(2,4-difluorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The InChIKey is WFCRKRLBKKGPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N5O/c22-16-6-3-14(4-7-16)13-29-21(28-9-1-2-10-28)19(26-27-29)20(30)25-12-15-5-8-17(23)11-18(15)24/h1-11H,12-13H2,(H,25,30).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[(2,4-difluorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
1-[(4-chlorophenyl)methyl]-N-[(2,4-difluorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide has a molecular weight of 427.84 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-[(2,4-difluorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide is sourced from PubChem (CID 53101257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).