4-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide

C23H26N4O2S — CID 16587918

IUPAC4-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CSc3n[nH]c(CC4CCCC4)n3)cc2)cc1
InChIInChI=1S/C23H26N4O2S/c1-29-20-12-10-19(11-13-20)24-22(28)18-8-6-17(7-9-18)15-30-23-25-21(26-27-23)14-16-4-2-3-5-16/h6-13,16H,2-5,14-15H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyDJLJXUBVBULTBI-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.09
Rot. Bonds8

About 4-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide

4-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide (PubChem CID 16587918) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 4-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
PubChem CID16587918
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name4-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CSc3n[nH]c(CC4CCCC4)n3)cc2)cc1
InChIInChI=1S/C23H26N4O2S/c1-29-20-12-10-19(11-13-20)24-22(28)18-8-6-17(7-9-18)15-30-23-25-21(26-27-23)14-16-4-2-3-5-16/h6-13,16H,2-5,14-15H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyDJLJXUBVBULTBI-UHFFFAOYSA-N
XLogP5.09
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenylbenzamide
CID 17452850
N-(4-methoxyphenyl)-4-(2H-triazol-4-ylsulfanylmethyl)benzamide
CID 6401122
N-[4-(cycloheptylamino)phenyl]-4-methoxybenzamide
CID 112984992
N-[(4-bromophenyl)carbamoyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587889
N-[4-(cyclopropylamino)phenyl]-4-methoxybenzamide
CID 112979959
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 46695285
N-(4-methoxyphenyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide
CID 1269728
4-(cyclopentanecarbonylamino)-N-(4-methoxyphenyl)benzamide
CID 2677112
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide
CID 16587844
N-[[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]-4-methoxybenzamide
CID 3358707
5-(cyclopentylmethyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 24649280
N-[4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-2,2,2-trifluoroacetamide
CID 17220629

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 4-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide (CID 16587918) is 4-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 4-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccc(CSc3n[nH]c(CC4CCCC4)n3)cc2)cc1.
What is the InChIKey of 4-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide?
The InChIKey is DJLJXUBVBULTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-29-20-12-10-19(11-13-20)24-22(28)18-8-6-17(7-9-18)15-30-23-25-21(26-27-23)14-16-4-2-3-5-16/h6-13,16H,2-5,14-15H2,1H3,(H,24,28)(H,25,26,27).
What are the key properties of 4-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide?
4-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide has a molecular weight of 422.55 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 16587918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).