N-benzyl-1-(4-methylsulfanylphenyl)-5-pyridin-3-yltriazole-4-carboxamide

C22H19N5OS — CID 53125258

IUPACN-benzyl-1-(4-methylsulfanylphenyl)-5-pyridin-3-yltriazole-4-carboxamide
SMILESCSc1ccc(-n2nnc(C(=O)NCc3ccccc3)c2-c2cccnc2)cc1
InChIInChI=1S/C22H19N5OS/c1-29-19-11-9-18(10-12-19)27-21(17-8-5-13-23-15-17)20(25-26-27)22(28)24-14-16-6-3-2-4-7-16/h2-13,15H,14H2,1H3,(H,24,28)
InChIKeyGFSKLWZTWBFLDK-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.98
Rot. Bonds6

About N-benzyl-1-(4-methylsulfanylphenyl)-5-pyridin-3-yltriazole-4-carboxamide

N-benzyl-1-(4-methylsulfanylphenyl)-5-pyridin-3-yltriazole-4-carboxamide (PubChem CID 53125258) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is N-benzyl-1-(4-methylsulfanylphenyl)-5-pyridin-3-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(4-methylsulfanylphenyl)-5-pyridin-3-yltriazole-4-carboxamide
PubChem CID53125258
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC NameN-benzyl-1-(4-methylsulfanylphenyl)-5-pyridin-3-yltriazole-4-carboxamide
SMILESCSc1ccc(-n2nnc(C(=O)NCc3ccccc3)c2-c2cccnc2)cc1
InChIInChI=1S/C22H19N5OS/c1-29-19-11-9-18(10-12-19)27-21(17-8-5-13-23-15-17)20(25-26-27)22(28)24-14-16-6-3-2-4-7-16/h2-13,15H,14H2,1H3,(H,24,28)
InChIKeyGFSKLWZTWBFLDK-UHFFFAOYSA-N
XLogP3.98
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125141
1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
CID 53332549
1-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
CID 53125231
N-benzyl-1-(4-ethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53123710
N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53332540
1-(4-chlorophenyl)-N-[(2R)-4-phenylbutan-2-yl]-5-pyridin-3-yltriazole-4-carboxamide
CID 51894055
1-(2-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
CID 53332449
1-(4-fluoro-3-methylphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-pyridin-2-yltriazole-4-carboxamide
CID 50847426
1-(4-chlorophenyl)-N-propan-2-yl-5-pyridin-3-yltriazole-4-carboxamide
CID 53037091
1-(4-chlorophenyl)-N-(3-ethoxypropyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125132
1-(4-propan-2-ylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 53489601
1-(4-bromophenyl)-5-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
CID 46858232

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-methylsulfanylphenyl)-5-pyridin-3-yltriazole-4-carboxamide?
The IUPAC name of N-benzyl-1-(4-methylsulfanylphenyl)-5-pyridin-3-yltriazole-4-carboxamide (CID 53125258) is N-benzyl-1-(4-methylsulfanylphenyl)-5-pyridin-3-yltriazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-(4-methylsulfanylphenyl)-5-pyridin-3-yltriazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-(4-methylsulfanylphenyl)-5-pyridin-3-yltriazole-4-carboxamide is CSc1ccc(-n2nnc(C(=O)NCc3ccccc3)c2-c2cccnc2)cc1.
What is the InChIKey of N-benzyl-1-(4-methylsulfanylphenyl)-5-pyridin-3-yltriazole-4-carboxamide?
The InChIKey is GFSKLWZTWBFLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c1-29-19-11-9-18(10-12-19)27-21(17-8-5-13-23-15-17)20(25-26-27)22(28)24-14-16-6-3-2-4-7-16/h2-13,15H,14H2,1H3,(H,24,28).
What are the key properties of N-benzyl-1-(4-methylsulfanylphenyl)-5-pyridin-3-yltriazole-4-carboxamide?
N-benzyl-1-(4-methylsulfanylphenyl)-5-pyridin-3-yltriazole-4-carboxamide has a molecular weight of 401.50 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-methylsulfanylphenyl)-5-pyridin-3-yltriazole-4-carboxamide is sourced from PubChem (CID 53125258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).