1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-5-pyrrol-1-yltriazole-4-carboxamide

C20H15ClFN5O — CID 53101159

IUPAC1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-5-pyrrol-1-yltriazole-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnn(Cc2ccc(Cl)cc2)c1-n1cccc1
InChIInChI=1S/C20H15ClFN5O/c21-15-5-3-14(4-6-15)13-27-20(26-11-1-2-12-26)18(24-25-27)19(28)23-17-9-7-16(22)8-10-17/h1-12H,13H2,(H,23,28)
InChIKeyWKDZKXOJCDTZAV-UHFFFAOYSA-N
MW395.83 g/mol
LogP4.16
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-5-pyrrol-1-yltriazole-4-carboxamide

1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-5-pyrrol-1-yltriazole-4-carboxamide (PubChem CID 53101159) has the molecular formula C20H15ClFN5O and a molecular weight of 395.83 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-5-pyrrol-1-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-5-pyrrol-1-yltriazole-4-carboxamide
PubChem CID53101159
Molecular FormulaC20H15ClFN5O
Molecular Weight395.83 g/mol
Exact Mass395.09
IUPAC Name1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-5-pyrrol-1-yltriazole-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nnn(Cc2ccc(Cl)cc2)c1-n1cccc1
InChIInChI=1S/C20H15ClFN5O/c21-15-5-3-14(4-6-15)13-27-20(26-11-1-2-12-26)18(24-25-27)19(28)23-17-9-7-16(22)8-10-17/h1-12H,13H2,(H,23,28)
InChIKeyWKDZKXOJCDTZAV-UHFFFAOYSA-N
XLogP4.16
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.83
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-5-pyrrol-1-yltriazole-4-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-5-pyrrol-1-yltriazole-4-carboxamide (CID 53101159) is 1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-5-pyrrol-1-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-5-pyrrol-1-yltriazole-4-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-5-pyrrol-1-yltriazole-4-carboxamide is O=C(Nc1ccc(F)cc1)c1nnn(Cc2ccc(Cl)cc2)c1-n1cccc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-5-pyrrol-1-yltriazole-4-carboxamide?
The InChIKey is WKDZKXOJCDTZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5O/c21-15-5-3-14(4-6-15)13-27-20(26-11-1-2-12-26)18(24-25-27)19(28)23-17-9-7-16(22)8-10-17/h1-12H,13H2,(H,23,28).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-5-pyrrol-1-yltriazole-4-carboxamide?
1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-5-pyrrol-1-yltriazole-4-carboxamide has a molecular weight of 395.83 g/mol, XLogP of 4.16, 5 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-(4-fluorophenyl)-5-pyrrol-1-yltriazole-4-carboxamide is sourced from PubChem (CID 53101159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).