3-(5-chloro-2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole

C10H9ClN4O3 — CID 142446199

IUPAC3-(5-chloro-2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole
SMILESCOc1c(-c2ncn(C)n2)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClN4O3/c1-14-5-12-10(13-14)7-3-6(11)4-8(15(16)17)9(7)18-2/h3-5H,1-2H3
InChIKeySSLNNYAYKIRANI-UHFFFAOYSA-N
MW268.66 g/mol
LogP2.05
Rot. Bonds3

About 3-(5-chloro-2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole

3-(5-chloro-2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole (PubChem CID 142446199) has the molecular formula C10H9ClN4O3 and a molecular weight of 268.66 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-chloro-2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole
PubChem CID142446199
Molecular FormulaC10H9ClN4O3
Molecular Weight268.66 g/mol
Exact Mass268.04
IUPAC Name3-(5-chloro-2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole
SMILESCOc1c(-c2ncn(C)n2)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClN4O3/c1-14-5-12-10(13-14)7-3-6(11)4-8(15(16)17)9(7)18-2/h3-5H,1-2H3
InChIKeySSLNNYAYKIRANI-UHFFFAOYSA-N
XLogP2.05
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.66
LogP ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(5-chloro-2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole (CID 142446199) is 3-(5-chloro-2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(5-chloro-2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(5-chloro-2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole is COc1c(-c2ncn(C)n2)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-(5-chloro-2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole?
The InChIKey is SSLNNYAYKIRANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O3/c1-14-5-12-10(13-14)7-3-6(11)4-8(15(16)17)9(7)18-2/h3-5H,1-2H3.
What are the key properties of 3-(5-chloro-2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole?
3-(5-chloro-2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole has a molecular weight of 268.66 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxy-3-nitrophenyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 142446199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).