1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(2-methylphenyl)-phenylmethoxy]propan-2-ol

C29H27N3O3S — CID 16566054

IUPAC1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(2-methylphenyl)-phenylmethoxy]propan-2-ol
SMILESCc1ccccc1C(OCC(O)CSc1nnc(-c2ccco2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27N3O3S/c1-21-11-8-9-16-25(21)27(22-12-4-2-5-13-22)35-19-24(33)20-36-29-31-30-28(26-17-10-18-34-26)32(29)23-14-6-3-7-15-23/h2-18,24,27,33H,19-20H2,1H3
InChIKeyCIMFZKCIXZUIDE-UHFFFAOYSA-N
MW497.62 g/mol
LogP6.09
Rot. Bonds10

About 1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(2-methylphenyl)-phenylmethoxy]propan-2-ol

1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(2-methylphenyl)-phenylmethoxy]propan-2-ol (PubChem CID 16566054) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is 1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(2-methylphenyl)-phenylmethoxy]propan-2-ol.

Molecular Properties

Compound Name1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(2-methylphenyl)-phenylmethoxy]propan-2-ol
PubChem CID16566054
Molecular FormulaC29H27N3O3S
Molecular Weight497.62 g/mol
Exact Mass497.18
IUPAC Name1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(2-methylphenyl)-phenylmethoxy]propan-2-ol
SMILESCc1ccccc1C(OCC(O)CSc1nnc(-c2ccco2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27N3O3S/c1-21-11-8-9-16-25(21)27(22-12-4-2-5-13-22)35-19-24(33)20-36-29-31-30-28(26-17-10-18-34-26)32(29)23-14-6-3-7-15-23/h2-18,24,27,33H,19-20H2,1H3
InChIKeyCIMFZKCIXZUIDE-UHFFFAOYSA-N
XLogP6.09
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(2-methylphenyl)-phenylmethoxy]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(2-methylphenyl)-phenylmethoxy]propan-2-ol?
The IUPAC name of 1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(2-methylphenyl)-phenylmethoxy]propan-2-ol (CID 16566054) is 1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(2-methylphenyl)-phenylmethoxy]propan-2-ol.
What is the SMILES notation for 1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(2-methylphenyl)-phenylmethoxy]propan-2-ol?
The canonical SMILES for 1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(2-methylphenyl)-phenylmethoxy]propan-2-ol is Cc1ccccc1C(OCC(O)CSc1nnc(-c2ccco2)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(2-methylphenyl)-phenylmethoxy]propan-2-ol?
The InChIKey is CIMFZKCIXZUIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-21-11-8-9-16-25(21)27(22-12-4-2-5-13-22)35-19-24(33)20-36-29-31-30-28(26-17-10-18-34-26)32(29)23-14-6-3-7-15-23/h2-18,24,27,33H,19-20H2,1H3.
What are the key properties of 1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(2-methylphenyl)-phenylmethoxy]propan-2-ol?
1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(2-methylphenyl)-phenylmethoxy]propan-2-ol has a molecular weight of 497.62 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(2-methylphenyl)-phenylmethoxy]propan-2-ol is sourced from PubChem (CID 16566054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).