1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol

C20H21ClFN3O2S — CID 86908292

IUPAC1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1F
InChIInChI=1S/C20H21ClFN3O2S/c1-13(2)27-11-14(26)12-28-20-24-23-19(15-7-3-4-8-16(15)21)25(20)18-10-6-5-9-17(18)22/h3-10,13-14,26H,11-12H2,1-2H3
InChIKeyGDMPLRDVVULIDB-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.60
Rot. Bonds8

About 1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol

1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol (PubChem CID 86908292) has the molecular formula C20H21ClFN3O2S and a molecular weight of 421.93 g/mol. Its IUPAC name is 1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol
PubChem CID86908292
Molecular FormulaC20H21ClFN3O2S
Molecular Weight421.93 g/mol
Exact Mass421.10
IUPAC Name1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1F
InChIInChI=1S/C20H21ClFN3O2S/c1-13(2)27-11-14(26)12-28-20-24-23-19(15-7-3-4-8-16(15)21)25(20)18-10-6-5-9-17(18)22/h3-10,13-14,26H,11-12H2,1-2H3
InChIKeyGDMPLRDVVULIDB-UHFFFAOYSA-N
XLogP4.60
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol with MolForge

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Related Compounds

1-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 86908291
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 7149655
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 18205319
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole
CID 112771203
3-[(4-bromophenyl)methylsulfanyl]-5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazole
CID 42793937
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 42966255
1-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol
CID 112796213
(2R)-1-[bis(4-fluorophenyl)methoxy]-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 26194673
3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42793936
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 16504157
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 16504144
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16504143

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol (CID 86908292) is 1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol is CC(C)OCC(O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1F.
What is the InChIKey of 1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol?
The InChIKey is GDMPLRDVVULIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O2S/c1-13(2)27-11-14(26)12-28-20-24-23-19(15-7-3-4-8-16(15)21)25(20)18-10-6-5-9-17(18)22/h3-10,13-14,26H,11-12H2,1-2H3.
What are the key properties of 1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol?
1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol has a molecular weight of 421.93 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 86908292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).