3-(2-methyl-3-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C12H14N4O2S — CID 115391575

IUPAC3-(2-methyl-3-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1c(-c2n[nH]c(=S)n2C(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2S/c1-7(2)15-11(13-14-12(15)19)9-5-4-6-10(8(9)3)16(17)18/h4-7H,1-3H3,(H,14,19)
InChIKeyRNHWXJINJPIZQY-UHFFFAOYSA-N
MW278.34 g/mol
LogP3.41
Rot. Bonds3

About 3-(2-methyl-3-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-(2-methyl-3-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 115391575) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 3-(2-methyl-3-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-methyl-3-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID115391575
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name3-(2-methyl-3-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1c(-c2n[nH]c(=S)n2C(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2S/c1-7(2)15-11(13-14-12(15)19)9-5-4-6-10(8(9)3)16(17)18/h4-7H,1-3H3,(H,14,19)
InChIKeyRNHWXJINJPIZQY-UHFFFAOYSA-N
XLogP3.41
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-methyl-3-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 115391575) is 3-(2-methyl-3-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-methyl-3-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-methyl-3-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is Cc1c(-c2n[nH]c(=S)n2C(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-methyl-3-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is RNHWXJINJPIZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-7(2)15-11(13-14-12(15)19)9-5-4-6-10(8(9)3)16(17)18/h4-7H,1-3H3,(H,14,19).
What are the key properties of 3-(2-methyl-3-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(2-methyl-3-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 278.34 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).