3-(chloromethyl)-5-(2-chloro-6-nitrophenyl)-4-propan-2-yl-1,2,4-triazole

C12H12Cl2N4O2 — CID 115397686

IUPAC3-(chloromethyl)-5-(2-chloro-6-nitrophenyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CCl)nnc1-c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12Cl2N4O2/c1-7(2)17-10(6-13)15-16-12(17)11-8(14)4-3-5-9(11)18(19)20/h3-5,7H,6H2,1-2H3
InChIKeyVJMPOGHZJVSJRF-UHFFFAOYSA-N
MW315.16 g/mol
LogP3.83
Rot. Bonds4

About 3-(chloromethyl)-5-(2-chloro-6-nitrophenyl)-4-propan-2-yl-1,2,4-triazole

3-(chloromethyl)-5-(2-chloro-6-nitrophenyl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 115397686) has the molecular formula C12H12Cl2N4O2 and a molecular weight of 315.16 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(2-chloro-6-nitrophenyl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(2-chloro-6-nitrophenyl)-4-propan-2-yl-1,2,4-triazole
PubChem CID115397686
Molecular FormulaC12H12Cl2N4O2
Molecular Weight315.16 g/mol
Exact Mass314.03
IUPAC Name3-(chloromethyl)-5-(2-chloro-6-nitrophenyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CCl)nnc1-c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12Cl2N4O2/c1-7(2)17-10(6-13)15-16-12(17)11-8(14)4-3-5-9(11)18(19)20/h3-5,7H,6H2,1-2H3
InChIKeyVJMPOGHZJVSJRF-UHFFFAOYSA-N
XLogP3.83
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-5-(2-chloro-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115400137
[5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 113301772
[5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112594002
3-(chloromethyl)-5-(2-fluoro-4-nitrophenyl)-4-propan-2-yl-1,2,4-triazole
CID 115397683
[5-(2-methyl-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 115944243
2-(2-chloroethyl)-5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazole
CID 63658550
3-(2-chloro-6-nitrophenyl)-1,4-dimethylpyrazol-5-amine
CID 63658949
1-chloro-2-methyl-3-nitrobenzene
CID 6740
2-(2-chloro-6-nitrophenyl)-5-iodo-1,3,4-thiadiazole
CID 63660058
1,3,5-trichloro-2-(2-chloro-6-nitrophenyl)benzene
CID 134621032
1-[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]propan-2-amine
CID 63745843
3-(chloromethyl)-5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398556

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(2-chloro-6-nitrophenyl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(2-chloro-6-nitrophenyl)-4-propan-2-yl-1,2,4-triazole (CID 115397686) is 3-(chloromethyl)-5-(2-chloro-6-nitrophenyl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(2-chloro-6-nitrophenyl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(2-chloro-6-nitrophenyl)-4-propan-2-yl-1,2,4-triazole is CC(C)n1c(CCl)nnc1-c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 3-(chloromethyl)-5-(2-chloro-6-nitrophenyl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is VJMPOGHZJVSJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O2/c1-7(2)17-10(6-13)15-16-12(17)11-8(14)4-3-5-9(11)18(19)20/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-(chloromethyl)-5-(2-chloro-6-nitrophenyl)-4-propan-2-yl-1,2,4-triazole?
3-(chloromethyl)-5-(2-chloro-6-nitrophenyl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 315.16 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(2-chloro-6-nitrophenyl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 115397686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).