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

C27H20ClN3O3S — CID 2747136

IUPAC1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccco2)n1-c1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H20ClN3O3S/c28-21-10-8-20(9-11-21)24(32)18-35-27-30-29-26(25-7-4-16-33-25)31(27)22-12-14-23(15-13-22)34-17-19-5-2-1-3-6-19/h1-16H,17-18H2
InChIKeyTXNKNZBHKLLBPE-UHFFFAOYSA-N
MW502.00 g/mol
LogP6.73
Rot. Bonds9

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

1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2747136) has the molecular formula C27H20ClN3O3S and a molecular weight of 502.00 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2747136
Molecular FormulaC27H20ClN3O3S
Molecular Weight502.00 g/mol
Exact Mass501.09
IUPAC Name1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccco2)n1-c1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H20ClN3O3S/c28-21-10-8-20(9-11-21)24(32)18-35-27-30-29-26(25-7-4-16-33-25)31(27)22-12-14-23(15-13-22)34-17-19-5-2-1-3-6-19/h1-16H,17-18H2
InChIKeyTXNKNZBHKLLBPE-UHFFFAOYSA-N
XLogP6.73
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.00
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2747136) is 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2ccco2)n1-c1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is TXNKNZBHKLLBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O3S/c28-21-10-8-20(9-11-21)24(32)18-35-27-30-29-26(25-7-4-16-33-25)31(27)22-12-14-23(15-13-22)34-17-19-5-2-1-3-6-19/h1-16H,17-18H2.
What are the key properties of 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 502.00 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2747136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).