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

C12H12Cl3N3 — CID 113302094

IUPAC3-(chloromethyl)-5-(3,5-dichlorophenyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CCl)nnc1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H12Cl3N3/c1-2-3-18-11(7-13)16-17-12(18)8-4-9(14)6-10(15)5-8/h4-6H,2-3,7H2,1H3
InChIKeyHHVSCVMJNUCDBY-UHFFFAOYSA-N
MW304.61 g/mol
LogP4.40
Rot. Bonds4

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

3-(chloromethyl)-5-(3,5-dichlorophenyl)-4-propyl-1,2,4-triazole (PubChem CID 113302094) has the molecular formula C12H12Cl3N3 and a molecular weight of 304.61 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(3,5-dichlorophenyl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(3,5-dichlorophenyl)-4-propyl-1,2,4-triazole
PubChem CID113302094
Molecular FormulaC12H12Cl3N3
Molecular Weight304.61 g/mol
Exact Mass303.01
IUPAC Name3-(chloromethyl)-5-(3,5-dichlorophenyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CCl)nnc1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H12Cl3N3/c1-2-3-18-11(7-13)16-17-12(18)8-4-9(14)6-10(15)5-8/h4-6H,2-3,7H2,1H3
InChIKeyHHVSCVMJNUCDBY-UHFFFAOYSA-N
XLogP4.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.61
LogP ≤ 54.40
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)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole
CID 115398319
3-(5-chloro-2-fluorophenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 113302114
3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole
CID 115398022
3-(chloromethyl)-4-cyclopropyl-5-(3,5-dichlorophenyl)-1,2,4-triazole
CID 115397763
3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole
CID 115398299
[4-propyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396767
3-(4-bromophenyl)-5-(chloromethyl)-4-ethyl-1,2,4-triazole
CID 115398071
3-(5-bromo-2-methoxyphenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 112742100
3-(chloromethyl)-4-ethyl-5-(3-fluorophenyl)-1,2,4-triazole
CID 115398189
3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398690
2,6-dichloro-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline
CID 82833051
3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302500

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(3,5-dichlorophenyl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(3,5-dichlorophenyl)-4-propyl-1,2,4-triazole (CID 113302094) is 3-(chloromethyl)-5-(3,5-dichlorophenyl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(3,5-dichlorophenyl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(3,5-dichlorophenyl)-4-propyl-1,2,4-triazole is CCCn1c(CCl)nnc1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(chloromethyl)-5-(3,5-dichlorophenyl)-4-propyl-1,2,4-triazole?
The InChIKey is HHVSCVMJNUCDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3N3/c1-2-3-18-11(7-13)16-17-12(18)8-4-9(14)6-10(15)5-8/h4-6H,2-3,7H2,1H3.
What are the key properties of 3-(chloromethyl)-5-(3,5-dichlorophenyl)-4-propyl-1,2,4-triazole?
3-(chloromethyl)-5-(3,5-dichlorophenyl)-4-propyl-1,2,4-triazole has a molecular weight of 304.61 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(3,5-dichlorophenyl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 113302094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).