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

C22H27N3O2S — CID 112796227

IUPAC1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol
SMILESCc1ccc(-n2c(SCC(O)COCC(C)C)nnc2-c2ccccc2)cc1
InChIInChI=1S/C22H27N3O2S/c1-16(2)13-27-14-20(26)15-28-22-24-23-21(18-7-5-4-6-8-18)25(22)19-11-9-17(3)10-12-19/h4-12,16,20,26H,13-15H2,1-3H3
InChIKeySSXGIXISHJGAQR-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.37
Rot. Bonds9

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

1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 112796227) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol
PubChem CID112796227
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol
SMILESCc1ccc(-n2c(SCC(O)COCC(C)C)nnc2-c2ccccc2)cc1
InChIInChI=1S/C22H27N3O2S/c1-16(2)13-27-14-20(26)15-28-22-24-23-21(18-7-5-4-6-8-18)25(22)19-11-9-17(3)10-12-19/h4-12,16,20,26H,13-15H2,1-3H3
InChIKeySSXGIXISHJGAQR-UHFFFAOYSA-N
XLogP4.37
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(4-methylphenyl)-5-(2-methylpropylsulfanyl)-4-phenyl-1,2,4-triazole
CID 866235
1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
CID 5160986
(1S)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 51927861
1-(2-methylpropoxy)-3-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 112796180
3-ethylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 893283
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 17457233
1-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol
CID 112796213
4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 40559918
1-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 86908297
N-butan-2-yl-4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42730645
N-(3-methylbutyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42741662
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2045262

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol?
The IUPAC name of 1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol (CID 112796227) is 1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol.
What is the SMILES notation for 1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol?
The canonical SMILES for 1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol is Cc1ccc(-n2c(SCC(O)COCC(C)C)nnc2-c2ccccc2)cc1.
What is the InChIKey of 1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol?
The InChIKey is SSXGIXISHJGAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-16(2)13-27-14-20(26)15-28-22-24-23-21(18-7-5-4-6-8-18)25(22)19-11-9-17(3)10-12-19/h4-12,16,20,26H,13-15H2,1-3H3.
What are the key properties of 1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol?
1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 397.54 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 112796227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).