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

C21H25N3O4S — CID 46629221

IUPAC1-(4-ethoxyphenoxy)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCCOc1ccc(OCC(O)CSc2nnc(-c3ccc(OC)cc3)n2C)cc1
InChIInChI=1S/C21H25N3O4S/c1-4-27-18-9-11-19(12-10-18)28-13-16(25)14-29-21-23-22-20(24(21)2)15-5-7-17(26-3)8-6-15/h5-12,16,25H,4,13-14H2,1-3H3
InChIKeyPTTNRZLUZZWHJL-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.42
Rot. Bonds10

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

1-(4-ethoxyphenoxy)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (PubChem CID 46629221) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-(4-ethoxyphenoxy)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-(4-ethoxyphenoxy)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
PubChem CID46629221
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name1-(4-ethoxyphenoxy)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCCOc1ccc(OCC(O)CSc2nnc(-c3ccc(OC)cc3)n2C)cc1
InChIInChI=1S/C21H25N3O4S/c1-4-27-18-9-11-19(12-10-18)28-13-16(25)14-29-21-23-22-20(24(21)2)15-5-7-17(26-3)8-6-15/h5-12,16,25H,4,13-14H2,1-3H3
InChIKeyPTTNRZLUZZWHJL-UHFFFAOYSA-N
XLogP3.42
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2S)-1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(R)-(4-methylphenyl)-phenylmethoxy]propan-2-ol
CID 26486553
1-(4-fluorophenoxy)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 18130337
1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol
CID 24597130
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 18281706
(2R)-1-(4-ethoxyphenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 25352034
1-(4-fluorophenoxy)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 112758365
(2R)-1-(3-ethylphenoxy)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 52512790
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 7897464
4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 7813991
1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
CID 5160986
tert-butyl 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7870136
1-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol
CID 24593277

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenoxy)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The IUPAC name of 1-(4-ethoxyphenoxy)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (CID 46629221) is 1-(4-ethoxyphenoxy)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for 1-(4-ethoxyphenoxy)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The canonical SMILES for 1-(4-ethoxyphenoxy)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is CCOc1ccc(OCC(O)CSc2nnc(-c3ccc(OC)cc3)n2C)cc1.
What is the InChIKey of 1-(4-ethoxyphenoxy)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The InChIKey is PTTNRZLUZZWHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-4-27-18-9-11-19(12-10-18)28-13-16(25)14-29-21-23-22-20(24(21)2)15-5-7-17(26-3)8-6-15/h5-12,16,25H,4,13-14H2,1-3H3.
What are the key properties of 1-(4-ethoxyphenoxy)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
1-(4-ethoxyphenoxy)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol has a molecular weight of 415.52 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenoxy)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 46629221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).