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

C14H16ClN3 — CID 83967953

IUPAC3-(chloromethyl)-5-cyclopropyl-4-(3,4-dimethylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(CCl)nnc2C2CC2)cc1C
InChIInChI=1S/C14H16ClN3/c1-9-3-6-12(7-10(9)2)18-13(8-15)16-17-14(18)11-4-5-11/h3,6-7,11H,4-5,8H2,1-2H3
InChIKeyDMSUCPQKPXQMPJ-UHFFFAOYSA-N
MW261.76 g/mol
LogP3.50
Rot. Bonds3

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

3-(chloromethyl)-5-cyclopropyl-4-(3,4-dimethylphenyl)-1,2,4-triazole (PubChem CID 83967953) has the molecular formula C14H16ClN3 and a molecular weight of 261.76 g/mol. Its IUPAC name is 3-(chloromethyl)-5-cyclopropyl-4-(3,4-dimethylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-cyclopropyl-4-(3,4-dimethylphenyl)-1,2,4-triazole
PubChem CID83967953
Molecular FormulaC14H16ClN3
Molecular Weight261.76 g/mol
Exact Mass261.10
IUPAC Name3-(chloromethyl)-5-cyclopropyl-4-(3,4-dimethylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(CCl)nnc2C2CC2)cc1C
InChIInChI=1S/C14H16ClN3/c1-9-3-6-12(7-10(9)2)18-13(8-15)16-17-14(18)11-4-5-11/h3,6-7,11H,4-5,8H2,1-2H3
InChIKeyDMSUCPQKPXQMPJ-UHFFFAOYSA-N
XLogP3.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 53.50
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-cyclobutyl-4-(3-methylphenyl)-1,2,4-triazole
CID 83968139
4-(4-bromo-3-methylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole
CID 55184937
5-[3-(chloromethyl)-5-cyclopropyl-1,2,4-triazol-4-yl]naphthalen-1-ol
CID 83968111
2-(chloromethyl)-1-(3,4-dimethylphenyl)benzimidazole
CID 29075929
3-(chloromethyl)-5-(5-methyloxolan-3-yl)-4-phenyl-1,2,4-triazole
CID 114827253
2-(chloromethyl)-3-(3,4-dimethylphenyl)imidazo[4,5-b]pyridine
CID 79293048
3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole
CID 115398261
3-[4-cyclopropyl-5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91770567
3-chloro-4-(3,4-dimethylphenyl)-5-propan-2-yl-1,2,4-triazole
CID 63384844
4-[4-(4-chlorophenyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]piperidine
CID 59347473
3-(4-tert-butylcyclohexyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole
CID 115398397
3-cyclohexyl-5-[(3,4-dimethylphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 42798476

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-cyclopropyl-4-(3,4-dimethylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-cyclopropyl-4-(3,4-dimethylphenyl)-1,2,4-triazole (CID 83967953) is 3-(chloromethyl)-5-cyclopropyl-4-(3,4-dimethylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-cyclopropyl-4-(3,4-dimethylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-cyclopropyl-4-(3,4-dimethylphenyl)-1,2,4-triazole is Cc1ccc(-n2c(CCl)nnc2C2CC2)cc1C.
What is the InChIKey of 3-(chloromethyl)-5-cyclopropyl-4-(3,4-dimethylphenyl)-1,2,4-triazole?
The InChIKey is DMSUCPQKPXQMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3/c1-9-3-6-12(7-10(9)2)18-13(8-15)16-17-14(18)11-4-5-11/h3,6-7,11H,4-5,8H2,1-2H3.
What are the key properties of 3-(chloromethyl)-5-cyclopropyl-4-(3,4-dimethylphenyl)-1,2,4-triazole?
3-(chloromethyl)-5-cyclopropyl-4-(3,4-dimethylphenyl)-1,2,4-triazole has a molecular weight of 261.76 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-cyclopropyl-4-(3,4-dimethylphenyl)-1,2,4-triazole is sourced from PubChem (CID 83967953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).