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

C10H8Cl2N4O2 — CID 104668362

IUPAC4-(chloromethyl)-1-(5-chloro-2-methyl-4-nitrophenyl)triazole
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1-n1cc(CCl)nn1
InChIInChI=1S/C10H8Cl2N4O2/c1-6-2-10(16(17)18)8(12)3-9(6)15-5-7(4-11)13-14-15/h2-3,5H,4H2,1H3
InChIKeyRTCZHKZAVFYZEV-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.88
Rot. Bonds3

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

4-(chloromethyl)-1-(5-chloro-2-methyl-4-nitrophenyl)triazole (PubChem CID 104668362) has the molecular formula C10H8Cl2N4O2 and a molecular weight of 287.11 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(5-chloro-2-methyl-4-nitrophenyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(5-chloro-2-methyl-4-nitrophenyl)triazole
PubChem CID104668362
Molecular FormulaC10H8Cl2N4O2
Molecular Weight287.11 g/mol
Exact Mass286.00
IUPAC Name4-(chloromethyl)-1-(5-chloro-2-methyl-4-nitrophenyl)triazole
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1-n1cc(CCl)nn1
InChIInChI=1S/C10H8Cl2N4O2/c1-6-2-10(16(17)18)8(12)3-9(6)15-5-7(4-11)13-14-15/h2-3,5H,4H2,1H3
InChIKeyRTCZHKZAVFYZEV-UHFFFAOYSA-N
XLogP2.88
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.88
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-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole
CID 112557874
4-(chloromethyl)-1-(2,6-dimethyl-3-nitrophenyl)triazole
CID 55067192
4-(chloromethyl)-1-(4-fluoro-2-nitrophenyl)triazole
CID 55066901
2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine
CID 116641645
4-(chloromethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole
CID 55067144
1-(5-chloro-2-methyl-4-nitrophenyl)-5-methyltriazol-4-amine
CID 113439032
N-[[1-(4,5-dimethyl-2-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66205701
2-[1-(2,5-dimethyl-4-nitrophenyl)triazol-4-yl]propan-2-amine
CID 103145697
1-(4-bromo-2-methylphenyl)-4-(chloromethyl)triazole
CID 81288012
4-(3-chloropropyl)-1-(2-methyl-4-nitrophenyl)triazole
CID 113374553
4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401160
[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine
CID 62055823

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(5-chloro-2-methyl-4-nitrophenyl)triazole?
The IUPAC name of 4-(chloromethyl)-1-(5-chloro-2-methyl-4-nitrophenyl)triazole (CID 104668362) is 4-(chloromethyl)-1-(5-chloro-2-methyl-4-nitrophenyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1-(5-chloro-2-methyl-4-nitrophenyl)triazole?
The canonical SMILES for 4-(chloromethyl)-1-(5-chloro-2-methyl-4-nitrophenyl)triazole is Cc1cc([N+](=O)[O-])c(Cl)cc1-n1cc(CCl)nn1.
What is the InChIKey of 4-(chloromethyl)-1-(5-chloro-2-methyl-4-nitrophenyl)triazole?
The InChIKey is RTCZHKZAVFYZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N4O2/c1-6-2-10(16(17)18)8(12)3-9(6)15-5-7(4-11)13-14-15/h2-3,5H,4H2,1H3.
What are the key properties of 4-(chloromethyl)-1-(5-chloro-2-methyl-4-nitrophenyl)triazole?
4-(chloromethyl)-1-(5-chloro-2-methyl-4-nitrophenyl)triazole has a molecular weight of 287.11 g/mol, XLogP of 2.88, 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-chloro-2-methyl-4-nitrophenyl)triazole is sourced from PubChem (CID 104668362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).