1-(2-chloro-4-nitrophenyl)-5-methyl-1,2,4-triazole

C9H7ClN4O2 — CID 134610331

IUPAC1-(2-chloro-4-nitrophenyl)-5-methyl-1,2,4-triazole
SMILESCc1ncnn1-c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H7ClN4O2/c1-6-11-5-12-13(6)9-3-2-7(14(15)16)4-8(9)10/h2-5H,1H3
InChIKeyKMTISVOVFCOPDZ-UHFFFAOYSA-N
MW238.63 g/mol
LogP2.14
Rot. Bonds2

About 1-(2-chloro-4-nitrophenyl)-5-methyl-1,2,4-triazole

1-(2-chloro-4-nitrophenyl)-5-methyl-1,2,4-triazole (PubChem CID 134610331) has the molecular formula C9H7ClN4O2 and a molecular weight of 238.63 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)-5-methyl-1,2,4-triazole
PubChem CID134610331
Molecular FormulaC9H7ClN4O2
Molecular Weight238.63 g/mol
Exact Mass238.03
IUPAC Name1-(2-chloro-4-nitrophenyl)-5-methyl-1,2,4-triazole
SMILESCc1ncnn1-c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H7ClN4O2/c1-6-11-5-12-13(6)9-3-2-7(14(15)16)4-8(9)10/h2-5H,1H3
InChIKeyKMTISVOVFCOPDZ-UHFFFAOYSA-N
XLogP2.14
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 52.14
H-Bond Donors ≤ 50
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'}

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Related Compounds

5-methyl-1-(2-methyl-4-nitrophenyl)-1,2,4-triazole
CID 163942660
1-(2-fluoro-4-nitrophenyl)-5-methyl-1,2,4-triazole
CID 58414461
1-(2-chloro-4-nitrophenyl)-5-methylpyrazol-3-amine
CID 102942628
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
1-(3-chloro-2-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazole
CID 784675
1-(2-chloro-4-nitrophenyl)-4-methylpyrazol-3-amine
CID 102942629
1-(2-chloro-4-nitrophenyl)benzotriazole
CID 9212209
1-(2-chloro-4-nitrophenyl)pyrrole-2,5-dione
CID 4120945
3-(2-chloro-4-nitrophenyl)furo[3,4-d]triazole-4,6-dione
CID 82369524
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 2855626
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)-5-methyl-1,2,4-triazole?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)-5-methyl-1,2,4-triazole (CID 134610331) is 1-(2-chloro-4-nitrophenyl)-5-methyl-1,2,4-triazole.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)-5-methyl-1,2,4-triazole?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)-5-methyl-1,2,4-triazole is Cc1ncnn1-c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)-5-methyl-1,2,4-triazole?
The InChIKey is KMTISVOVFCOPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O2/c1-6-11-5-12-13(6)9-3-2-7(14(15)16)4-8(9)10/h2-5H,1H3.
What are the key properties of 1-(2-chloro-4-nitrophenyl)-5-methyl-1,2,4-triazole?
1-(2-chloro-4-nitrophenyl)-5-methyl-1,2,4-triazole has a molecular weight of 238.63 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrophenyl)-5-methyl-1,2,4-triazole is sourced from PubChem (CID 134610331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).