3-(2-methoxyphenyl)-4-methyl-5-(4-methyl-2-nitrophenyl)sulfanyl-1,2,4-triazole

C17H16N4O3S — CID 133413742

IUPAC3-(2-methoxyphenyl)-4-methyl-5-(4-methyl-2-nitrophenyl)sulfanyl-1,2,4-triazole
SMILESCOc1ccccc1-c1nnc(Sc2ccc(C)cc2[N+](=O)[O-])n1C
InChIInChI=1S/C17H16N4O3S/c1-11-8-9-15(13(10-11)21(22)23)25-17-19-18-16(20(17)2)12-6-4-5-7-14(12)24-3/h4-10H,1-3H3
InChIKeyDSQDFPOCYXTXON-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.86
Rot. Bonds5

About 3-(2-methoxyphenyl)-4-methyl-5-(4-methyl-2-nitrophenyl)sulfanyl-1,2,4-triazole

3-(2-methoxyphenyl)-4-methyl-5-(4-methyl-2-nitrophenyl)sulfanyl-1,2,4-triazole (PubChem CID 133413742) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-4-methyl-5-(4-methyl-2-nitrophenyl)sulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-4-methyl-5-(4-methyl-2-nitrophenyl)sulfanyl-1,2,4-triazole
PubChem CID133413742
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name3-(2-methoxyphenyl)-4-methyl-5-(4-methyl-2-nitrophenyl)sulfanyl-1,2,4-triazole
SMILESCOc1ccccc1-c1nnc(Sc2ccc(C)cc2[N+](=O)[O-])n1C
InChIInChI=1S/C17H16N4O3S/c1-11-8-9-15(13(10-11)21(22)23)25-17-19-18-16(20(17)2)12-6-4-5-7-14(12)24-3/h4-10H,1-3H3
InChIKeyDSQDFPOCYXTXON-UHFFFAOYSA-N
XLogP3.86
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 4278118
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone
CID 112782350
(2S)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7897332
2,3,5,6-tetrafluoro-4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pyridine
CID 133370858
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 1140068
(2S)-N-(2,4-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8888051
1-(2-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18078961
3-(3-ethoxy-4-nitrophenyl)sulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole
CID 133427061
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
CID 112782344
3-(2-fluoro-4-nitrophenyl)sulfanyl-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
CID 78863491
2-(4-methyl-2-nitrophenyl)sulfanylphenol
CID 62027442
1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol
CID 63835088

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-4-methyl-5-(4-methyl-2-nitrophenyl)sulfanyl-1,2,4-triazole?
The IUPAC name of 3-(2-methoxyphenyl)-4-methyl-5-(4-methyl-2-nitrophenyl)sulfanyl-1,2,4-triazole (CID 133413742) is 3-(2-methoxyphenyl)-4-methyl-5-(4-methyl-2-nitrophenyl)sulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-methoxyphenyl)-4-methyl-5-(4-methyl-2-nitrophenyl)sulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(2-methoxyphenyl)-4-methyl-5-(4-methyl-2-nitrophenyl)sulfanyl-1,2,4-triazole is COc1ccccc1-c1nnc(Sc2ccc(C)cc2[N+](=O)[O-])n1C.
What is the InChIKey of 3-(2-methoxyphenyl)-4-methyl-5-(4-methyl-2-nitrophenyl)sulfanyl-1,2,4-triazole?
The InChIKey is DSQDFPOCYXTXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-11-8-9-15(13(10-11)21(22)23)25-17-19-18-16(20(17)2)12-6-4-5-7-14(12)24-3/h4-10H,1-3H3.
What are the key properties of 3-(2-methoxyphenyl)-4-methyl-5-(4-methyl-2-nitrophenyl)sulfanyl-1,2,4-triazole?
3-(2-methoxyphenyl)-4-methyl-5-(4-methyl-2-nitrophenyl)sulfanyl-1,2,4-triazole has a molecular weight of 356.41 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-4-methyl-5-(4-methyl-2-nitrophenyl)sulfanyl-1,2,4-triazole is sourced from PubChem (CID 133413742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).