1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol

C20H22N4O4S — CID 112796234

IUPAC1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
SMILESCCn1c(SCC(O)COc2cccc([N+](=O)[O-])c2)nnc1-c1cccc(C)c1
InChIInChI=1S/C20H22N4O4S/c1-3-23-19(15-7-4-6-14(2)10-15)21-22-20(23)29-13-17(25)12-28-18-9-5-8-16(11-18)24(26)27/h4-11,17,25H,3,12-13H2,1-2H3
InChIKeyUQIRBWZKYDNSLU-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.71
Rot. Bonds9

About 1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol

1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol (PubChem CID 112796234) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
PubChem CID112796234
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
SMILESCCn1c(SCC(O)COc2cccc([N+](=O)[O-])c2)nnc1-c1cccc(C)c1
InChIInChI=1S/C20H22N4O4S/c1-3-23-19(15-7-4-6-14(2)10-15)21-22-20(23)29-13-17(25)12-28-18-9-5-8-16(11-18)24(26)27/h4-11,17,25H,3,12-13H2,1-2H3
InChIKeyUQIRBWZKYDNSLU-UHFFFAOYSA-N
XLogP3.71
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol with MolForge

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Related Compounds

1-(3-nitrophenoxy)-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 55410297
1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol
CID 86908288
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 3458661
4-[2-hydroxy-3-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
CID 43018961
1-(3-nitrophenoxy)-3-pyrimidin-2-ylsulfanylpropan-2-ol
CID 17472535
4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole
CID 78883251
1-(3-nitrophenoxy)-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol
CID 55410196
1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
CID 46796767
N-(3,5-dimethylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21371344
2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylacetamide
CID 126130660
1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol
CID 78661775
2-[[4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 19733002

Frequently Asked Questions

What is the IUPAC name of 1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol (CID 112796234) is 1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol is CCn1c(SCC(O)COc2cccc([N+](=O)[O-])c2)nnc1-c1cccc(C)c1.
What is the InChIKey of 1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol?
The InChIKey is UQIRBWZKYDNSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-3-23-19(15-7-4-6-14(2)10-15)21-22-20(23)29-13-17(25)12-28-18-9-5-8-16(11-18)24(26)27/h4-11,17,25H,3,12-13H2,1-2H3.
What are the key properties of 1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol?
1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol has a molecular weight of 414.49 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 112796234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).