3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole

C17H16N4O2S — CID 46483943

IUPAC3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-n1cnnc1SCc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C17H16N4O2S/c1-12-6-3-4-8-15(12)20-11-18-19-17(20)24-10-14-7-5-9-16(13(14)2)21(22)23/h3-9,11H,10H2,1-2H3
InChIKeyCADWRHYQNIXUBD-UHFFFAOYSA-N
MW340.41 g/mol
LogP4.08
Rot. Bonds5

About 3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole

3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole (PubChem CID 46483943) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
PubChem CID46483943
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-n1cnnc1SCc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C17H16N4O2S/c1-12-6-3-4-8-15(12)20-11-18-19-17(20)24-10-14-7-5-9-16(13(14)2)21(22)23/h3-9,11H,10H2,1-2H3
InChIKeyCADWRHYQNIXUBD-UHFFFAOYSA-N
XLogP4.08
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 47230688
(2R)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
CID 7263031
N-[3-[3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 134003618
[4-ethyl-5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314297
3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 35056778
N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide
CID 41424822
N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-nitroaniline
CID 107352582
6-chloro-7-methyl-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 41424832
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 32815668
3-methyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one
CID 35424047
3-(2-methylphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 7607810
5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole
CID 51083221

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole (CID 46483943) is 3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole is Cc1ccccc1-n1cnnc1SCc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
The InChIKey is CADWRHYQNIXUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-12-6-3-4-8-15(12)20-11-18-19-17(20)24-10-14-7-5-9-16(13(14)2)21(22)23/h3-9,11H,10H2,1-2H3.
What are the key properties of 3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole has a molecular weight of 340.41 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 46483943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).