2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide

C20H23N5O2S — CID 1155103

IUPAC2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CSc1nnc(-c2cccnc2)n1C1CCCCC1)NCc1ccco1
InChIInChI=1S/C20H23N5O2S/c26-18(22-13-17-9-5-11-27-17)14-28-20-24-23-19(15-6-4-10-21-12-15)25(20)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8,13-14H2,(H,22,26)
InChIKeyQFNCSKNEBQMWPU-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.85
Rot. Bonds7

About 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 1155103) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID1155103
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CSc1nnc(-c2cccnc2)n1C1CCCCC1)NCc1ccco1
InChIInChI=1S/C20H23N5O2S/c26-18(22-13-17-9-5-11-27-17)14-28-20-24-23-19(15-6-4-10-21-12-15)25(20)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8,13-14H2,(H,22,26)
InChIKeyQFNCSKNEBQMWPU-UHFFFAOYSA-N
XLogP3.85
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide with MolForge

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Related Compounds

N-(furan-2-ylmethyl)-2-[[2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 34240307
2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 3214555
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 41317411
N-cyclopentyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8916350
2-[[4-(2,5-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 43812922
N-(furan-2-ylmethyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 5310234
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8916046
ethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1155039
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8917114
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide
CID 8917724
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7443014
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8917296

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 1155103) is 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is O=C(CSc1nnc(-c2cccnc2)n1C1CCCCC1)NCc1ccco1.
What is the InChIKey of 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is QFNCSKNEBQMWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c26-18(22-13-17-9-5-11-27-17)14-28-20-24-23-19(15-6-4-10-21-12-15)25(20)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8,13-14H2,(H,22,26).
What are the key properties of 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 397.50 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 1155103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).