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

C19H21N3O2S — CID 40661835

IUPAC(2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
SMILESCc1cccc(OC[C@@H](O)CSc2nnc(C)n2-c2ccccc2)c1
InChIInChI=1S/C19H21N3O2S/c1-14-7-6-10-18(11-14)24-12-17(23)13-25-19-21-20-15(2)22(19)16-8-4-3-5-9-16/h3-11,17,23H,12-13H2,1-2H3/t17-/m1/s1
InChIKeyDNPDCVYPQIKANT-QGZVFWFLSA-N
MW355.46 g/mol
LogP3.42
Rot. Bonds7

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

(2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (PubChem CID 40661835) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is (2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
PubChem CID40661835
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name(2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
SMILESCc1cccc(OC[C@@H](O)CSc2nnc(C)n2-c2ccccc2)c1
InChIInChI=1S/C19H21N3O2S/c1-14-7-6-10-18(11-14)24-12-17(23)13-25-19-21-20-15(2)22(19)16-8-4-3-5-9-16/h3-11,17,23H,12-13H2,1-2H3/t17-/m1/s1
InChIKeyDNPDCVYPQIKANT-QGZVFWFLSA-N
XLogP3.42
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
CID 5160986
3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propane-1,2-diol
CID 134066377
1-(2,5-dimethylphenoxy)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 45356021
1-(3-bromophenoxy)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 55410410
(1S)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 40953519
(2S)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
CID 40661866
1-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-methylphenoxy)propan-2-ol
CID 110883033
3-ethylsulfanyl-5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 865821
1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol
CID 86908288
1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
CID 46796767
1-(3-methylphenoxy)butan-2-ol
CID 13089920
3-ethylsulfanyl-5-methyl-4-phenyl-1,2,4-triazole
CID 7205487

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The IUPAC name of (2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (CID 40661835) is (2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.
What is the SMILES notation for (2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The canonical SMILES for (2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is Cc1cccc(OC[C@@H](O)CSc2nnc(C)n2-c2ccccc2)c1.
What is the InChIKey of (2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The InChIKey is DNPDCVYPQIKANT-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-14-7-6-10-18(11-14)24-12-17(23)13-25-19-21-20-15(2)22(19)16-8-4-3-5-9-16/h3-11,17,23H,12-13H2,1-2H3/t17-/m1/s1.
What are the key properties of (2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
(2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol has a molecular weight of 355.46 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 40661835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).