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

C22H20ClN5OS — CID 53101254

IUPAC1-[(4-chlorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESCSc1ccc(CNC(=O)c2nnn(Cc3ccc(Cl)cc3)c2-n2cccc2)cc1
InChIInChI=1S/C22H20ClN5OS/c1-30-19-10-6-16(7-11-19)14-24-21(29)20-22(27-12-2-3-13-27)28(26-25-20)15-17-4-8-18(23)9-5-17/h2-13H,14-15H2,1H3,(H,24,29)
InChIKeyHMLZTVMHBZRQSN-UHFFFAOYSA-N
MW437.96 g/mol
LogP4.42
Rot. Bonds7

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

1-[(4-chlorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide (PubChem CID 53101254) has the molecular formula C22H20ClN5OS and a molecular weight of 437.96 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
PubChem CID53101254
Molecular FormulaC22H20ClN5OS
Molecular Weight437.96 g/mol
Exact Mass437.11
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESCSc1ccc(CNC(=O)c2nnn(Cc3ccc(Cl)cc3)c2-n2cccc2)cc1
InChIInChI=1S/C22H20ClN5OS/c1-30-19-10-6-16(7-11-19)14-24-21(29)20-22(27-12-2-3-13-27)28(26-25-20)15-17-4-8-18(23)9-5-17/h2-13H,14-15H2,1H3,(H,24,29)
InChIKeyHMLZTVMHBZRQSN-UHFFFAOYSA-N
XLogP4.42
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.96
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide (CID 53101254) is 1-[(4-chlorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide is CSc1ccc(CNC(=O)c2nnn(Cc3ccc(Cl)cc3)c2-n2cccc2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The InChIKey is HMLZTVMHBZRQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5OS/c1-30-19-10-6-16(7-11-19)14-24-21(29)20-22(27-12-2-3-13-27)28(26-25-20)15-17-4-8-18(23)9-5-17/h2-13H,14-15H2,1H3,(H,24,29).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
1-[(4-chlorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide has a molecular weight of 437.96 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide is sourced from PubChem (CID 53101254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).