1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C18H18ClN3O2S — CID 16513651

IUPAC1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccco1
InChIInChI=1S/C18H18ClN3O2S/c1-12(2)10-22-17(16-4-3-9-24-16)20-21-18(22)25-11-15(23)13-5-7-14(19)8-6-13/h3-9,12H,10-11H2,1-2H3
InChIKeyYNVBUFJWTFTDRP-UHFFFAOYSA-N
MW375.88 g/mol
LogP4.82
Rot. Bonds7

About 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 16513651) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID16513651
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Name1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccco1
InChIInChI=1S/C18H18ClN3O2S/c1-12(2)10-22-17(16-4-3-9-24-16)20-21-18(22)25-11-15(23)13-5-7-14(19)8-6-13/h3-9,12H,10-11H2,1-2H3
InChIKeyYNVBUFJWTFTDRP-UHFFFAOYSA-N
XLogP4.82
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

N-[4-[2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 17439283
N-(2,4-dichlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16513700
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 84603280
N-[(2,4-dichlorophenyl)methyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2547294
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 16513553
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31110750
1-(4-chlorophenyl)-2-[[4-ethenyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 45267545
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 84603271
1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2045332
N-[4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3-methylbutanamide
CID 2464780
N-(ethylcarbamoyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16513613
N-(furan-2-ylmethyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 29384492

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 16513651) is 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CC(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccco1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is YNVBUFJWTFTDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c1-12(2)10-22-17(16-4-3-9-24-16)20-21-18(22)25-11-15(23)13-5-7-14(19)8-6-13/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 375.88 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 16513651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).