3-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol

C17H22BrN3O2S — CID 134066380

IUPAC3-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
SMILESOCC(O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1
InChIInChI=1S/C17H22BrN3O2S/c18-13-8-6-12(7-9-13)16-19-20-17(24-11-15(23)10-22)21(16)14-4-2-1-3-5-14/h6-9,14-15,22-23H,1-5,10-11H2
InChIKeyVNVRGDVYTMCGSS-UHFFFAOYSA-N
MW412.35 g/mol
LogP3.66
Rot. Bonds6

About 3-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol

3-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol (PubChem CID 134066380) has the molecular formula C17H22BrN3O2S and a molecular weight of 412.35 g/mol. Its IUPAC name is 3-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
PubChem CID134066380
Molecular FormulaC17H22BrN3O2S
Molecular Weight412.35 g/mol
Exact Mass411.06
IUPAC Name3-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
SMILESOCC(O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1
InChIInChI=1S/C17H22BrN3O2S/c18-13-8-6-12(7-9-13)16-19-20-17(24-11-15(23)10-22)21(16)14-4-2-1-3-5-14/h6-9,14-15,22-23H,1-5,10-11H2
InChIKeyVNVRGDVYTMCGSS-UHFFFAOYSA-N
XLogP3.66
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol with MolForge

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Related Compounds

2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2390549
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2547252
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 25422194
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2390190
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2411241
2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3290475
2-[[4-cyclohexyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 69411124
3,5-bis(4-bromophenyl)-4-cyclopropyl-1,2,4-triazole
CID 170665123
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 4540658
(1S)-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 41361629
2-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 134066146
(2R)-1-(4-bromophenoxy)-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 41250612

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol?
The IUPAC name of 3-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol (CID 134066380) is 3-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol is OCC(O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1.
What is the InChIKey of 3-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol?
The InChIKey is VNVRGDVYTMCGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2S/c18-13-8-6-12(7-9-13)16-19-20-17(24-11-15(23)10-22)21(16)14-4-2-1-3-5-14/h6-9,14-15,22-23H,1-5,10-11H2.
What are the key properties of 3-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol?
3-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol has a molecular weight of 412.35 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol is sourced from PubChem (CID 134066380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).