3-(chloromethyl)-4-cyclopropyl-5-(3,5-dichlorophenyl)-1,2,4-triazole

C12H10Cl3N3 — CID 115397763

IUPAC3-(chloromethyl)-4-cyclopropyl-5-(3,5-dichlorophenyl)-1,2,4-triazole
SMILESClCc1nnc(-c2cc(Cl)cc(Cl)c2)n1C1CC1
InChIInChI=1S/C12H10Cl3N3/c13-6-11-16-17-12(18(11)10-1-2-10)7-3-8(14)5-9(15)4-7/h3-5,10H,1-2,6H2
InChIKeyPKFBSNVFYLFYKT-UHFFFAOYSA-N
MW302.59 g/mol
LogP4.33
Rot. Bonds3

About 3-(chloromethyl)-4-cyclopropyl-5-(3,5-dichlorophenyl)-1,2,4-triazole

3-(chloromethyl)-4-cyclopropyl-5-(3,5-dichlorophenyl)-1,2,4-triazole (PubChem CID 115397763) has the molecular formula C12H10Cl3N3 and a molecular weight of 302.59 g/mol. Its IUPAC name is 3-(chloromethyl)-4-cyclopropyl-5-(3,5-dichlorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-cyclopropyl-5-(3,5-dichlorophenyl)-1,2,4-triazole
PubChem CID115397763
Molecular FormulaC12H10Cl3N3
Molecular Weight302.59 g/mol
Exact Mass300.99
IUPAC Name3-(chloromethyl)-4-cyclopropyl-5-(3,5-dichlorophenyl)-1,2,4-triazole
SMILESClCc1nnc(-c2cc(Cl)cc(Cl)c2)n1C1CC1
InChIInChI=1S/C12H10Cl3N3/c13-6-11-16-17-12(18(11)10-1-2-10)7-3-8(14)5-9(15)4-7/h3-5,10H,1-2,6H2
InChIKeyPKFBSNVFYLFYKT-UHFFFAOYSA-N
XLogP4.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.59
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(chloromethyl)-4-cyclopropyl-5-(3,5-dibromophenyl)-1,2,4-triazole
CID 107981254
3-(2-bromo-4-chlorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 114025481
3-(chloromethyl)-4-cyclopropyl-5-(3-fluoro-4-methylphenyl)-1,2,4-triazole
CID 113301980
3-(chloromethyl)-5-(3,5-dichlorophenyl)-4-propyl-1,2,4-triazole
CID 113302094
[4-cyclopropyl-5-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396248
3-(chloromethyl)-4-cyclopropyl-5-(2,4-difluoro-5-methylphenyl)-1,2,4-triazole
CID 113396615
3-(5-bromo-2-methylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 115397726
3-(2-tert-butylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 115397730
3-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 113301981
3-(2-bromo-4-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 113301979
[5-(4-bromo-3-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593156
3-(chloromethyl)-4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole
CID 113301958

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-cyclopropyl-5-(3,5-dichlorophenyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-cyclopropyl-5-(3,5-dichlorophenyl)-1,2,4-triazole (CID 115397763) is 3-(chloromethyl)-4-cyclopropyl-5-(3,5-dichlorophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-cyclopropyl-5-(3,5-dichlorophenyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-cyclopropyl-5-(3,5-dichlorophenyl)-1,2,4-triazole is ClCc1nnc(-c2cc(Cl)cc(Cl)c2)n1C1CC1.
What is the InChIKey of 3-(chloromethyl)-4-cyclopropyl-5-(3,5-dichlorophenyl)-1,2,4-triazole?
The InChIKey is PKFBSNVFYLFYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl3N3/c13-6-11-16-17-12(18(11)10-1-2-10)7-3-8(14)5-9(15)4-7/h3-5,10H,1-2,6H2.
What are the key properties of 3-(chloromethyl)-4-cyclopropyl-5-(3,5-dichlorophenyl)-1,2,4-triazole?
3-(chloromethyl)-4-cyclopropyl-5-(3,5-dichlorophenyl)-1,2,4-triazole has a molecular weight of 302.59 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-cyclopropyl-5-(3,5-dichlorophenyl)-1,2,4-triazole is sourced from PubChem (CID 115397763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).