1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol

C23H21N3O2S — CID 5160986

IUPAC1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
SMILESOC(COc1ccccc1)CSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C23H21N3O2S/c27-20(16-28-21-14-8-3-9-15-21)17-29-23-25-24-22(18-10-4-1-5-11-18)26(23)19-12-6-2-7-13-19/h1-15,20,27H,16-17H2
InChIKeyWVUQSAKCVPOAOZ-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.47
Rot. Bonds8

About 1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol

1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol (PubChem CID 5160986) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
PubChem CID5160986
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
SMILESOC(COc1ccccc1)CSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C23H21N3O2S/c27-20(16-28-21-14-8-3-9-15-21)17-29-23-25-24-22(18-10-4-1-5-11-18)26(23)19-12-6-2-7-13-19/h1-15,20,27H,16-17H2
InChIKeyWVUQSAKCVPOAOZ-UHFFFAOYSA-N
XLogP4.47
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
CID 40661866
(2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 40661835
1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol
CID 112796227
1-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenoxy)propan-2-ol
CID 24606667
3-ethylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 893283
(1S)-1-phenyl-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 25347181
1-(2,6-dimethylphenoxy)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 74710649
1-(3-bromophenoxy)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 55410410
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 17457233
3-(4-methylphenyl)-5-(2-methylpropylsulfanyl)-4-phenyl-1,2,4-triazole
CID 866235
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 31572165
4-[3-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
CID 55410288

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol (CID 5160986) is 1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol is OC(COc1ccccc1)CSc1nnc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol?
The InChIKey is WVUQSAKCVPOAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c27-20(16-28-21-14-8-3-9-15-21)17-29-23-25-24-22(18-10-4-1-5-11-18)26(23)19-12-6-2-7-13-19/h1-15,20,27H,16-17H2.
What are the key properties of 1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol?
1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol has a molecular weight of 403.51 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol is sourced from PubChem (CID 5160986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).