1-[1-(4-chlorophenyl)ethoxy]-3-(3-methylsulfinyl-1,2,4-triazol-1-yl)propan-2-ol

C14H18ClN3O3S — CID 109412480

IUPAC1-[1-(4-chlorophenyl)ethoxy]-3-(3-methylsulfinyl-1,2,4-triazol-1-yl)propan-2-ol
SMILESCC(OCC(O)Cn1cnc(S(C)=O)n1)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN3O3S/c1-10(11-3-5-12(15)6-4-11)21-8-13(19)7-18-9-16-14(17-18)22(2)20/h3-6,9-10,13,19H,7-8H2,1-2H3
InChIKeyMATUGNUOGAXKCF-UHFFFAOYSA-N
MW343.84 g/mol
LogP1.81
Rot. Bonds7

About 1-[1-(4-chlorophenyl)ethoxy]-3-(3-methylsulfinyl-1,2,4-triazol-1-yl)propan-2-ol

1-[1-(4-chlorophenyl)ethoxy]-3-(3-methylsulfinyl-1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 109412480) has the molecular formula C14H18ClN3O3S and a molecular weight of 343.84 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethoxy]-3-(3-methylsulfinyl-1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethoxy]-3-(3-methylsulfinyl-1,2,4-triazol-1-yl)propan-2-ol
PubChem CID109412480
Molecular FormulaC14H18ClN3O3S
Molecular Weight343.84 g/mol
Exact Mass343.08
IUPAC Name1-[1-(4-chlorophenyl)ethoxy]-3-(3-methylsulfinyl-1,2,4-triazol-1-yl)propan-2-ol
SMILESCC(OCC(O)Cn1cnc(S(C)=O)n1)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN3O3S/c1-10(11-3-5-12(15)6-4-11)21-8-13(19)7-18-9-16-14(17-18)22(2)20/h3-6,9-10,13,19H,7-8H2,1-2H3
InChIKeyMATUGNUOGAXKCF-UHFFFAOYSA-N
XLogP1.81
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-1-yl)ethanol
CID 109412490
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CID 97327259
(2S)-1-[(2-chlorophenyl)methoxy]-3-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol
CID 97243358
3-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 31569790
1-[1-(4-chlorophenyl)ethoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 110891581
1-[3-[1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperidin-3-ol
CID 4801613
1-[1-(4-chlorophenyl)ethoxy]-3-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]propan-2-ol
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1-[1-(4-chlorophenyl)ethoxy]-3-(2-methylmorpholin-4-yl)propan-2-ol
CID 110882740
(2R)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propan-2-ol
CID 31564262
(2S)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol
CID 7872753
(2R)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propan-2-ol
CID 26917919
(2S)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]propan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethoxy]-3-(3-methylsulfinyl-1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-[1-(4-chlorophenyl)ethoxy]-3-(3-methylsulfinyl-1,2,4-triazol-1-yl)propan-2-ol (CID 109412480) is 1-[1-(4-chlorophenyl)ethoxy]-3-(3-methylsulfinyl-1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethoxy]-3-(3-methylsulfinyl-1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethoxy]-3-(3-methylsulfinyl-1,2,4-triazol-1-yl)propan-2-ol is CC(OCC(O)Cn1cnc(S(C)=O)n1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethoxy]-3-(3-methylsulfinyl-1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is MATUGNUOGAXKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3S/c1-10(11-3-5-12(15)6-4-11)21-8-13(19)7-18-9-16-14(17-18)22(2)20/h3-6,9-10,13,19H,7-8H2,1-2H3.
What are the key properties of 1-[1-(4-chlorophenyl)ethoxy]-3-(3-methylsulfinyl-1,2,4-triazol-1-yl)propan-2-ol?
1-[1-(4-chlorophenyl)ethoxy]-3-(3-methylsulfinyl-1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 343.84 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethoxy]-3-(3-methylsulfinyl-1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 109412480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).