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

C12H12N4O2S — CID 115391613

IUPAC4-cyclopropyl-3-(2-methyl-5-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc([N+](=O)[O-])cc1-c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C12H12N4O2S/c1-7-2-3-9(16(17)18)6-10(7)11-13-14-12(19)15(11)8-4-5-8/h2-3,6,8H,4-5H2,1H3,(H,14,19)
InChIKeyVVTBDJHPBCCUTJ-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.16
Rot. Bonds3

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

4-cyclopropyl-3-(2-methyl-5-nitrophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115391613) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 4-cyclopropyl-3-(2-methyl-5-nitrophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(2-methyl-5-nitrophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID115391613
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name4-cyclopropyl-3-(2-methyl-5-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc([N+](=O)[O-])cc1-c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C12H12N4O2S/c1-7-2-3-9(16(17)18)6-10(7)11-13-14-12(19)15(11)8-4-5-8/h2-3,6,8H,4-5H2,1H3,(H,14,19)
InChIKeyVVTBDJHPBCCUTJ-UHFFFAOYSA-N
XLogP3.16
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.16
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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Related Compounds

4-cyclopropyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 17178158
4-cyclohexyl-3-(3-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 4520988
4-cyclopropyl-3-(5-nitrothiophen-2-yl)-1H-1,2,4-triazole-5-thione
CID 114033398
3-(2,4-dinitrophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 18408630
3-(3-bromo-2-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113300187
4-cyclopropyl-3-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 58012096
3-[2-(azepan-1-yl)-4-nitrophenyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 157036055
4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22830448
4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4962549
4-ethyl-3-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 104783582
2-(2-methyl-5-nitrophenyl)-1H-pyrimidine-6-thione
CID 106476469
3-(2-methyl-5-nitrophenyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 79371051

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(2-methyl-5-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(2-methyl-5-nitrophenyl)-1H-1,2,4-triazole-5-thione (CID 115391613) is 4-cyclopropyl-3-(2-methyl-5-nitrophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(2-methyl-5-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(2-methyl-5-nitrophenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc([N+](=O)[O-])cc1-c1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(2-methyl-5-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VVTBDJHPBCCUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-7-2-3-9(16(17)18)6-10(7)11-13-14-12(19)15(11)8-4-5-8/h2-3,6,8H,4-5H2,1H3,(H,14,19).
What are the key properties of 4-cyclopropyl-3-(2-methyl-5-nitrophenyl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(2-methyl-5-nitrophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 276.32 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(2-methyl-5-nitrophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).