2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine

C16H15N5O3S — CID 31254377

IUPAC2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
SMILESCCn1c(Sc2ccc([N+](=O)[O-])cn2)nnc1-c1ccccc1OC
InChIInChI=1S/C16H15N5O3S/c1-3-20-15(12-6-4-5-7-13(12)24-2)18-19-16(20)25-14-9-8-11(10-17-14)21(22)23/h4-10H,3H2,1-2H3
InChIKeyAKTSSKLQSVJBLH-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.43
Rot. Bonds6

About 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine

2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine (PubChem CID 31254377) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
PubChem CID31254377
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Name2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
SMILESCCn1c(Sc2ccc([N+](=O)[O-])cn2)nnc1-c1ccccc1OC
InChIInChI=1S/C16H15N5O3S/c1-3-20-15(12-6-4-5-7-13(12)24-2)18-19-16(20)25-14-9-8-11(10-17-14)21(22)23/h4-10H,3H2,1-2H3
InChIKeyAKTSSKLQSVJBLH-UHFFFAOYSA-N
XLogP3.43
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.43
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'}

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Related Compounds

4-ethyl-3-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 3641869
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 37085346
2-tert-butyl-4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
CID 133331452
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3168318
4-ethyl-3-(2-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazole
CID 47095919
3-(2-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 1423139
(2R)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide
CID 1079495
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
CID 18150035
ethyl 6-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carboxylate
CID 32800285
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2519663
3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 46791063
2-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 5206617

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The IUPAC name of 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine (CID 31254377) is 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine.
What is the SMILES notation for 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The canonical SMILES for 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine is CCn1c(Sc2ccc([N+](=O)[O-])cn2)nnc1-c1ccccc1OC.
What is the InChIKey of 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The InChIKey is AKTSSKLQSVJBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-3-20-15(12-6-4-5-7-13(12)24-2)18-19-16(20)25-14-9-8-11(10-17-14)21(22)23/h4-10H,3H2,1-2H3.
What are the key properties of 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine has a molecular weight of 357.40 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine is sourced from PubChem (CID 31254377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).