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

C19H17Cl2N3O2S — CID 4883730

IUPAC2-[[5-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESO=C1CCCCC1Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccco1
InChIInChI=1S/C19H17Cl2N3O2S/c20-12-7-8-14(15(21)10-12)18-22-23-19(24(18)11-13-4-3-9-26-13)27-17-6-2-1-5-16(17)25/h3-4,7-10,17H,1-2,5-6,11H2
InChIKeySYXQWZUZFNWQIZ-UHFFFAOYSA-N
MW422.34 g/mol
LogP5.50
Rot. Bonds5

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

2-[[5-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (PubChem CID 4883730) has the molecular formula C19H17Cl2N3O2S and a molecular weight of 422.34 g/mol. Its IUPAC name is 2-[[5-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[[5-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
PubChem CID4883730
Molecular FormulaC19H17Cl2N3O2S
Molecular Weight422.34 g/mol
Exact Mass421.04
IUPAC Name2-[[5-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
SMILESO=C1CCCCC1Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccco1
InChIInChI=1S/C19H17Cl2N3O2S/c20-12-7-8-14(15(21)10-12)18-22-23-19(24(18)11-13-4-3-9-26-13)27-17-6-2-1-5-16(17)25/h3-4,7-10,17H,1-2,5-6,11H2
InChIKeySYXQWZUZFNWQIZ-UHFFFAOYSA-N
XLogP5.50
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.34
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R)-2-[[5-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2621496
7-chloro-3-(furan-2-ylmethyl)-2-[(1S)-2-oxocyclopentyl]sulfanylquinazolin-4-one
CID 2680002
3-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 42329683
(3R,5S)-3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 40987767
6-[[5-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]tetrazolo[1,5-b]pyridazine
CID 24590317
2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2409579
(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7416625
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 4280560
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 4883261
(3R)-3-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 135898105
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
CID 4012925
(2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2379839

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (CID 4883730) is 2-[[5-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.
What is the SMILES notation for 2-[[5-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The canonical SMILES for 2-[[5-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is O=C1CCCCC1Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccco1.
What is the InChIKey of 2-[[5-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
The InChIKey is SYXQWZUZFNWQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2S/c20-12-7-8-14(15(21)10-12)18-22-23-19(24(18)11-13-4-3-9-26-13)27-17-6-2-1-5-16(17)25/h3-4,7-10,17H,1-2,5-6,11H2.
What are the key properties of 2-[[5-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one?
2-[[5-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one has a molecular weight of 422.34 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 4883730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).