3-[4-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

C22H19N5O3S — CID 112775176

IUPAC3-[4-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCCOc1ccc(-n2c(SCc3cccc([N+](=O)[O-])c3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C22H19N5O3S/c1-2-30-20-10-8-18(9-11-20)26-21(17-6-4-12-23-14-17)24-25-22(26)31-15-16-5-3-7-19(13-16)27(28)29/h3-14H,2,15H2,1H3
InChIKeySYNAFNFBFRGIHK-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.93
Rot. Bonds8

About 3-[4-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

3-[4-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 112775176) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 3-[4-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[4-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID112775176
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name3-[4-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCCOc1ccc(-n2c(SCc3cccc([N+](=O)[O-])c3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C22H19N5O3S/c1-2-30-20-10-8-18(9-11-20)26-21(17-6-4-12-23-14-17)24-25-22(26)31-15-16-5-3-7-19(13-16)27(28)29/h3-14H,2,15H2,1H3
InChIKeySYNAFNFBFRGIHK-UHFFFAOYSA-N
XLogP4.93
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.93
H-Bond Donors ≤ 50
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 3-[4-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 3983914
3-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 2060106
4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1424828
3-[4-(4-bromophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1419507
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
CID 6118617
3-[4-(3,4-dichlorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 16538426
3-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 99156678
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 16637142
3-(3-methoxyphenyl)-4-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4212565
4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 4014314
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1394369
4-(4-ethoxyphenyl)-3-ethylsulfanyl-5-(3-methoxyphenyl)-1,2,4-triazole
CID 2087868

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[4-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 112775176) is 3-[4-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[4-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[4-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is CCOc1ccc(-n2c(SCc3cccc([N+](=O)[O-])c3)nnc2-c2cccnc2)cc1.
What is the InChIKey of 3-[4-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is SYNAFNFBFRGIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-2-30-20-10-8-18(9-11-20)26-21(17-6-4-12-23-14-17)24-25-22(26)31-15-16-5-3-7-19(13-16)27(28)29/h3-14H,2,15H2,1H3.
What are the key properties of 3-[4-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
3-[4-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 433.49 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 112775176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).