2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide

C21H22F2N4O2S — CID 46622651

IUPAC2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
SMILESCC(Sc1nnc(-c2ccco2)n1C1CCCCC1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H22F2N4O2S/c1-13(20(28)24-14-9-10-16(22)17(23)12-14)30-21-26-25-19(18-8-5-11-29-18)27(21)15-6-3-2-4-7-15/h5,8-13,15H,2-4,6-7H2,1H3,(H,24,28)
InChIKeyMUCUDIXKKBCRIL-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.44
Rot. Bonds6

About 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide

2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide (PubChem CID 46622651) has the molecular formula C21H22F2N4O2S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
PubChem CID46622651
Molecular FormulaC21H22F2N4O2S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
SMILESCC(Sc1nnc(-c2ccco2)n1C1CCCCC1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H22F2N4O2S/c1-13(20(28)24-14-9-10-16(22)17(23)12-14)30-21-26-25-19(18-8-5-11-29-18)27(21)15-6-3-2-4-7-15/h5,8-13,15H,2-4,6-7H2,1H3,(H,24,28)
InChIKeyMUCUDIXKKBCRIL-UHFFFAOYSA-N
XLogP5.44
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7817923
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41157038
(2S)-2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 40812864
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 46622648
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 46678042
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7817817
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 46625131
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 10940124
N-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235169
(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7638114
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 7417025
(2R)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 7816708

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide?
The IUPAC name of 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide (CID 46622651) is 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide?
The canonical SMILES for 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide is CC(Sc1nnc(-c2ccco2)n1C1CCCCC1)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide?
The InChIKey is MUCUDIXKKBCRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2S/c1-13(20(28)24-14-9-10-16(22)17(23)12-14)30-21-26-25-19(18-8-5-11-29-18)27(21)15-6-3-2-4-7-15/h5,8-13,15H,2-4,6-7H2,1H3,(H,24,28).
What are the key properties of 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide?
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide has a molecular weight of 432.50 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide is sourced from PubChem (CID 46622651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).