2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one

C18H17N3O2S — CID 4280560

IUPAC2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESO=C1CCCCC1Sc1nnc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C18H17N3O2S/c22-14-9-4-5-11-16(14)24-18-20-19-17(15-10-6-12-23-15)21(18)13-7-2-1-3-8-13/h1-3,6-8,10,12,16H,4-5,9,11H2
InChIKeyHETDPLLKMRKGKD-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.13
Rot. Bonds4

About 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one

2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (PubChem CID 4280560) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
PubChem CID4280560
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESO=C1CCCCC1Sc1nnc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C18H17N3O2S/c22-14-9-4-5-11-16(14)24-18-20-19-17(15-10-6-12-23-15)21(18)13-7-2-1-3-8-13/h1-3,6-8,10,12,16H,4-5,9,11H2
InChIKeyHETDPLLKMRKGKD-UHFFFAOYSA-N
XLogP4.13
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7416625
(2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 25412024
(3R,5R)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 40719503
(2S)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2086096
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-one
CID 7895626
2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 4039254
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 726831
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2659252
3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 18133553
1-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 2633303
(2R)-2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2096755
(2R)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]cycloheptan-1-one
CID 36510129

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The IUPAC name of 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (CID 4280560) is 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is O=C1CCCCC1Sc1nnc(-c2ccco2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The InChIKey is HETDPLLKMRKGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c22-14-9-4-5-11-16(14)24-18-20-19-17(15-10-6-12-23-15)21(18)13-7-2-1-3-8-13/h1-3,6-8,10,12,16H,4-5,9,11H2.
What are the key properties of 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one has a molecular weight of 339.42 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 4280560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).