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

C21H25N3O2S — CID 45356021

IUPAC1-(2,5-dimethylphenoxy)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCc1ccc(-n2c(C)nnc2SCC(O)COc2cc(C)ccc2C)cc1
InChIInChI=1S/C21H25N3O2S/c1-14-6-9-18(10-7-14)24-17(4)22-23-21(24)27-13-19(25)12-26-20-11-15(2)5-8-16(20)3/h5-11,19,25H,12-13H2,1-4H3
InChIKeyBQKLUESRJZKJAH-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.03
Rot. Bonds7

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

1-(2,5-dimethylphenoxy)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (PubChem CID 45356021) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-(2,5-dimethylphenoxy)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-(2,5-dimethylphenoxy)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
PubChem CID45356021
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name1-(2,5-dimethylphenoxy)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCc1ccc(-n2c(C)nnc2SCC(O)COc2cc(C)ccc2C)cc1
InChIInChI=1S/C21H25N3O2S/c1-14-6-9-18(10-7-14)24-17(4)22-23-21(24)27-13-19(25)12-26-20-11-15(2)5-8-16(20)3/h5-11,19,25H,12-13H2,1-4H3
InChIKeyBQKLUESRJZKJAH-UHFFFAOYSA-N
XLogP4.03
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 40661835
1-(2,5-dimethylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43859408
1-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(2,5-dimethylphenoxy)propan-2-ol
CID 85456397
3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propane-1,2-diol
CID 134066377
(2S)-1-(2-chloro-5-methylphenoxy)-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-ol
CID 124617587
1-(2-chloro-5-methylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 75505454
[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 6940353
(2S)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol
CID 101343601
1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol
CID 112796227
(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629005
(1S)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 40953519
(2S)-1-(3-bromophenoxy)-3-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-2-ol
CID 26009335

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenoxy)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The IUPAC name of 1-(2,5-dimethylphenoxy)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (CID 45356021) is 1-(2,5-dimethylphenoxy)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for 1-(2,5-dimethylphenoxy)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The canonical SMILES for 1-(2,5-dimethylphenoxy)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is Cc1ccc(-n2c(C)nnc2SCC(O)COc2cc(C)ccc2C)cc1.
What is the InChIKey of 1-(2,5-dimethylphenoxy)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The InChIKey is BQKLUESRJZKJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-14-6-9-18(10-7-14)24-17(4)22-23-21(24)27-13-19(25)12-26-20-11-15(2)5-8-16(20)3/h5-11,19,25H,12-13H2,1-4H3.
What are the key properties of 1-(2,5-dimethylphenoxy)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
1-(2,5-dimethylphenoxy)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol has a molecular weight of 383.52 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenoxy)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 45356021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).