4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole

C10H9ClN4O2 — CID 112557874

IUPAC4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole
SMILESCc1ccc([N+](=O)[O-])c(-n2cc(CCl)nn2)c1
InChIInChI=1S/C10H9ClN4O2/c1-7-2-3-9(15(16)17)10(4-7)14-6-8(5-11)12-13-14/h2-4,6H,5H2,1H3
InChIKeyYJRQKHTXUDKVBY-UHFFFAOYSA-N
MW252.66 g/mol
LogP2.22
Rot. Bonds3

About 4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole

4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole (PubChem CID 112557874) has the molecular formula C10H9ClN4O2 and a molecular weight of 252.66 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole
PubChem CID112557874
Molecular FormulaC10H9ClN4O2
Molecular Weight252.66 g/mol
Exact Mass252.04
IUPAC Name4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole
SMILESCc1ccc([N+](=O)[O-])c(-n2cc(CCl)nn2)c1
InChIInChI=1S/C10H9ClN4O2/c1-7-2-3-9(15(16)17)10(4-7)14-6-8(5-11)12-13-14/h2-4,6H,5H2,1H3
InChIKeyYJRQKHTXUDKVBY-UHFFFAOYSA-N
XLogP2.22
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 52.22
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

4-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104539071
N-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 115912736
4-(chloromethyl)-1-(5-chloro-2-methyl-4-nitrophenyl)triazole
CID 104668362
4-(chloromethyl)-1-(2,6-dimethyl-3-nitrophenyl)triazole
CID 55067192
[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine
CID 62055823
1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol
CID 112557868
4-(chloromethyl)-1-(4-fluoro-2-nitrophenyl)triazole
CID 55066901
2-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]propan-2-amine
CID 112557861
N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66204456
4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104539000
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226959
[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methanol
CID 62400515

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole?
The IUPAC name of 4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole (CID 112557874) is 4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole?
The canonical SMILES for 4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole is Cc1ccc([N+](=O)[O-])c(-n2cc(CCl)nn2)c1.
What is the InChIKey of 4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole?
The InChIKey is YJRQKHTXUDKVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O2/c1-7-2-3-9(15(16)17)10(4-7)14-6-8(5-11)12-13-14/h2-4,6H,5H2,1H3.
What are the key properties of 4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole?
4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole has a molecular weight of 252.66 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole is sourced from PubChem (CID 112557874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).