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

C13H16ClN3O2S — CID 75505454

IUPAC1-(2-chloro-5-methylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
SMILESCc1ccc(Cl)c(OCC(O)CSc2nncn2C)c1
InChIInChI=1S/C13H16ClN3O2S/c1-9-3-4-11(14)12(5-9)19-6-10(18)7-20-13-16-15-8-17(13)2/h3-5,8,10,18H,6-7H2,1-2H3
InChIKeyRHJDKAYLXPXEHW-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.31
Rot. Bonds6

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

1-(2-chloro-5-methylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (PubChem CID 75505454) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 1-(2-chloro-5-methylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-5-methylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
PubChem CID75505454
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name1-(2-chloro-5-methylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
SMILESCc1ccc(Cl)c(OCC(O)CSc2nncn2C)c1
InChIInChI=1S/C13H16ClN3O2S/c1-9-3-4-11(14)12(5-9)19-6-10(18)7-20-13-16-15-8-17(13)2/h3-5,8,10,18H,6-7H2,1-2H3
InChIKeyRHJDKAYLXPXEHW-UHFFFAOYSA-N
XLogP2.31
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S)-1-(2-chloro-5-methylphenoxy)-3-(1-methyltetrazol-5-yl)sulfanylpropan-2-ol
CID 124617587
1-(3-methoxyphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 127243853
(2S)-1-(4-tert-butylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 94181183
(2R)-1-(2-hydroxyethoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 40553895
2-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]acetonitrile
CID 75858613
1-butoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 107264068
4-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]butan-2-one
CID 51223278
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CID 64649533
1-(2,5-dimethylphenoxy)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 45356021
1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-methylphenoxy)propan-2-ol
CID 110883033
1-[4-[3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
CID 51223250
2-(2-chloro-5-methylphenoxy)-1-(4-fluorophenyl)ethanol
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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The IUPAC name of 1-(2-chloro-5-methylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (CID 75505454) is 1-(2-chloro-5-methylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.
What is the SMILES notation for 1-(2-chloro-5-methylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The canonical SMILES for 1-(2-chloro-5-methylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is Cc1ccc(Cl)c(OCC(O)CSc2nncn2C)c1.
What is the InChIKey of 1-(2-chloro-5-methylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The InChIKey is RHJDKAYLXPXEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-9-3-4-11(14)12(5-9)19-6-10(18)7-20-13-16-15-8-17(13)2/h3-5,8,10,18H,6-7H2,1-2H3.
What are the key properties of 1-(2-chloro-5-methylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
1-(2-chloro-5-methylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol has a molecular weight of 313.81 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 75505454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).