5-benzylsulfanyl-N-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide

C20H22N4O3S — CID 146166890

IUPAC5-benzylsulfanyl-N-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1ccc(Cn2nnc(C(=O)NCCO)c2SCc2ccccc2)cc1
InChIInChI=1S/C20H22N4O3S/c1-27-17-9-7-15(8-10-17)13-24-20(28-14-16-5-3-2-4-6-16)18(22-23-24)19(26)21-11-12-25/h2-10,25H,11-14H2,1H3,(H,21,26)
InChIKeyWVFYAEYNWYZZKN-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.35
Rot. Bonds9

About 5-benzylsulfanyl-N-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide

5-benzylsulfanyl-N-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide (PubChem CID 146166890) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 5-benzylsulfanyl-N-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-benzylsulfanyl-N-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
PubChem CID146166890
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name5-benzylsulfanyl-N-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1ccc(Cn2nnc(C(=O)NCCO)c2SCc2ccccc2)cc1
InChIInChI=1S/C20H22N4O3S/c1-27-17-9-7-15(8-10-17)13-24-20(28-14-16-5-3-2-4-6-16)18(22-23-24)19(26)21-11-12-25/h2-10,25H,11-14H2,1H3,(H,21,26)
InChIKeyWVFYAEYNWYZZKN-UHFFFAOYSA-N
XLogP2.35
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393
1-benzyl-5-methoxy-N-[3-(3-methoxyphenyl)propyl]triazole-4-carboxamide
CID 171132829
1-benzyl-N-[(4-methoxyphenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 2635698
N-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101311
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642733
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508
1-benzyl-N-cyclopropyl-5-methoxytriazole-4-carboxamide
CID 91938588
3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 82384081
5-[1-(3,5-dichlorophenyl)piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422196
N-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101195
N-[(3,5-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101314
1-benzyl-5-(tert-butyldisulfanyl)-4-(4-methoxyphenyl)triazole
CID 154630231

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-N-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-benzylsulfanyl-N-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide (CID 146166890) is 5-benzylsulfanyl-N-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-benzylsulfanyl-N-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-benzylsulfanyl-N-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide is COc1ccc(Cn2nnc(C(=O)NCCO)c2SCc2ccccc2)cc1.
What is the InChIKey of 5-benzylsulfanyl-N-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide?
The InChIKey is WVFYAEYNWYZZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-27-17-9-7-15(8-10-17)13-24-20(28-14-16-5-3-2-4-6-16)18(22-23-24)19(26)21-11-12-25/h2-10,25H,11-14H2,1H3,(H,21,26).
What are the key properties of 5-benzylsulfanyl-N-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide?
5-benzylsulfanyl-N-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-N-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 146166890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).