4-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C20H22N4O2S — CID 27354237

IUPAC4-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESNC(=O)c1ccc(CSc2nnc(-c3ccco3)n2C2CCCCC2)cc1
InChIInChI=1S/C20H22N4O2S/c21-18(25)15-10-8-14(9-11-15)13-27-20-23-22-19(17-7-4-12-26-17)24(20)16-5-2-1-3-6-16/h4,7-12,16H,1-3,5-6,13H2,(H2,21,25)
InChIKeyZSRPTSMGBFFFIK-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.43
Rot. Bonds6

About 4-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

4-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 27354237) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound Name4-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
PubChem CID27354237
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name4-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESNC(=O)c1ccc(CSc2nnc(-c3ccco3)n2C2CCCCC2)cc1
InChIInChI=1S/C20H22N4O2S/c21-18(25)15-10-8-14(9-11-15)13-27-20-23-22-19(17-7-4-12-26-17)24(20)16-5-2-1-3-6-16/h4,7-12,16H,1-3,5-6,13H2,(H2,21,25)
InChIKeyZSRPTSMGBFFFIK-UHFFFAOYSA-N
XLogP4.43
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 27350511
N-[2-[4-[2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]methanesulfonamide
CID 24527384
4-cyclohexyl-3-(furan-2-yl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 84603570
1-(4-benzylpiperidin-1-yl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112777720
4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 24718358
N-(3-acetylphenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112777717
4-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 84603573
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 21373757
N-(2-cyanoethyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7817831
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 51215768
N-(2-chlorophenyl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7417100
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 7417025

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The IUPAC name of 4-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 27354237) is 4-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for 4-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The canonical SMILES for 4-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is NC(=O)c1ccc(CSc2nnc(-c3ccco3)n2C2CCCCC2)cc1.
What is the InChIKey of 4-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The InChIKey is ZSRPTSMGBFFFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c21-18(25)15-10-8-14(9-11-15)13-27-20-23-22-19(17-7-4-12-26-17)24(20)16-5-2-1-3-6-16/h4,7-12,16H,1-3,5-6,13H2,(H2,21,25).
What are the key properties of 4-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
4-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 382.49 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 27354237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).