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

C19H22N4O2S — CID 52512790

IUPAC(2R)-1-(3-ethylphenoxy)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
SMILESCCc1cccc(OC[C@@H](O)CSc2nnc(-c3cccnc3)n2C)c1
InChIInChI=1S/C19H22N4O2S/c1-3-14-6-4-8-17(10-14)25-12-16(24)13-26-19-22-21-18(23(19)2)15-7-5-9-20-11-15/h4-11,16,24H,3,12-13H2,1-2H3/t16-/m1/s1
InChIKeySUVAAEBHWRDCQK-MRXNPFEDSA-N
MW370.48 g/mol
LogP2.97
Rot. Bonds8

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

(2R)-1-(3-ethylphenoxy)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (PubChem CID 52512790) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is (2R)-1-(3-ethylphenoxy)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3-ethylphenoxy)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
PubChem CID52512790
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name(2R)-1-(3-ethylphenoxy)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
SMILESCCc1cccc(OC[C@@H](O)CSc2nnc(-c3cccnc3)n2C)c1
InChIInChI=1S/C19H22N4O2S/c1-3-14-6-4-8-17(10-14)25-12-16(24)13-26-19-22-21-18(23(19)2)15-7-5-9-20-11-15/h4-11,16,24H,3,12-13H2,1-2H3/t16-/m1/s1
InChIKeySUVAAEBHWRDCQK-MRXNPFEDSA-N
XLogP2.97
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[3-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
CID 55410288
1-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110884756
3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 35790440
1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-naphthalen-1-yloxypropan-2-ol
CID 85456371
1-(4-ethoxyphenoxy)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 46629221
N-(4-ethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1156675
3-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 53417310
1-(3-bromophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8893836
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
1-(3-methoxyphenoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 127243853
butyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 78764683
3-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 865925

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-ethylphenoxy)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The IUPAC name of (2R)-1-(3-ethylphenoxy)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (CID 52512790) is (2R)-1-(3-ethylphenoxy)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.
What is the SMILES notation for (2R)-1-(3-ethylphenoxy)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The canonical SMILES for (2R)-1-(3-ethylphenoxy)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is CCc1cccc(OC[C@@H](O)CSc2nnc(-c3cccnc3)n2C)c1.
What is the InChIKey of (2R)-1-(3-ethylphenoxy)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The InChIKey is SUVAAEBHWRDCQK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-3-14-6-4-8-17(10-14)25-12-16(24)13-26-19-22-21-18(23(19)2)15-7-5-9-20-11-15/h4-11,16,24H,3,12-13H2,1-2H3/t16-/m1/s1.
What are the key properties of (2R)-1-(3-ethylphenoxy)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
(2R)-1-(3-ethylphenoxy)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol has a molecular weight of 370.48 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-ethylphenoxy)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 52512790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).