3-[(5-methyl-4-nitroso-2-propan-2-ylphenoxy)methyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione

C20H22N4O2S — CID 10786154

IUPAC3-[(5-methyl-4-nitroso-2-propan-2-ylphenoxy)methyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(OCc2n[nH]c(=S)n2-c2ccccc2C)c(C(C)C)cc1N=O
InChIInChI=1S/C20H22N4O2S/c1-12(2)15-10-16(23-25)14(4)9-18(15)26-11-19-21-22-20(27)24(19)17-8-6-5-7-13(17)3/h5-10,12H,11H2,1-4H3,(H,22,27)
InChIKeyQRFVPEHAMXJKBG-UHFFFAOYSA-N
MW382.49 g/mol
LogP5.65
Rot. Bonds6

About 3-[(5-methyl-4-nitroso-2-propan-2-ylphenoxy)methyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione

3-[(5-methyl-4-nitroso-2-propan-2-ylphenoxy)methyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 10786154) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-[(5-methyl-4-nitroso-2-propan-2-ylphenoxy)methyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(5-methyl-4-nitroso-2-propan-2-ylphenoxy)methyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID10786154
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name3-[(5-methyl-4-nitroso-2-propan-2-ylphenoxy)methyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(OCc2n[nH]c(=S)n2-c2ccccc2C)c(C(C)C)cc1N=O
InChIInChI=1S/C20H22N4O2S/c1-12(2)15-10-16(23-25)14(4)9-18(15)26-11-19-21-22-20(27)24(19)17-8-6-5-7-13(17)3/h5-10,12H,11H2,1-4H3,(H,22,27)
InChIKeyQRFVPEHAMXJKBG-UHFFFAOYSA-N
XLogP5.65
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 4776325
4-(2,5-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 18524371
3-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 53263664
3-[(4-chloro-2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 4052098
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 8863541
3-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3994273
3-[(2,3-dimethylphenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 1092713
4-[(E)-1H-indol-3-ylmethylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 135776609
3-(diethoxyphosphinothioylsulfanylmethyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 10810379
1-[[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]quinoxalin-2-one
CID 10337887
3-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3632391
4-(2-ethoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 17372455

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-4-nitroso-2-propan-2-ylphenoxy)methyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(5-methyl-4-nitroso-2-propan-2-ylphenoxy)methyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 10786154) is 3-[(5-methyl-4-nitroso-2-propan-2-ylphenoxy)methyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(5-methyl-4-nitroso-2-propan-2-ylphenoxy)methyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(5-methyl-4-nitroso-2-propan-2-ylphenoxy)methyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1cc(OCc2n[nH]c(=S)n2-c2ccccc2C)c(C(C)C)cc1N=O.
What is the InChIKey of 3-[(5-methyl-4-nitroso-2-propan-2-ylphenoxy)methyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QRFVPEHAMXJKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-12(2)15-10-16(23-25)14(4)9-18(15)26-11-19-21-22-20(27)24(19)17-8-6-5-7-13(17)3/h5-10,12H,11H2,1-4H3,(H,22,27).
What are the key properties of 3-[(5-methyl-4-nitroso-2-propan-2-ylphenoxy)methyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-[(5-methyl-4-nitroso-2-propan-2-ylphenoxy)methyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 382.49 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-4-nitroso-2-propan-2-ylphenoxy)methyl]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 10786154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).