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

C9H13ClF3N3 — CID 115398242

IUPAC3-(chloromethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCCCn1c(CCl)nnc1CCC(F)(F)F
InChIInChI=1S/C9H13ClF3N3/c1-2-5-16-7(3-4-9(11,12)13)14-15-8(16)6-10/h2-6H2,1H3
InChIKeyKCACQEUNDPCWFH-UHFFFAOYSA-N
MW255.67 g/mol
LogP2.92
Rot. Bonds5

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

3-(chloromethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole (PubChem CID 115398242) has the molecular formula C9H13ClF3N3 and a molecular weight of 255.67 g/mol. Its IUPAC name is 3-(chloromethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
PubChem CID115398242
Molecular FormulaC9H13ClF3N3
Molecular Weight255.67 g/mol
Exact Mass255.08
IUPAC Name3-(chloromethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCCCn1c(CCl)nnc1CCC(F)(F)F
InChIInChI=1S/C9H13ClF3N3/c1-2-5-16-7(3-4-9(11,12)13)14-15-8(16)6-10/h2-6H2,1H3
InChIKeyKCACQEUNDPCWFH-UHFFFAOYSA-N
XLogP2.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.67
LogP ≤ 52.92
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)-4,5-dimethyl-4H-1,2,4-triazole
CID 23462358
3-(chloromethyl)-4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 23462274
3-(chloromethyl)-5-ethyl-4-methyl-4H-1,2,4-triazole hydrochloride
CID 54594323
3-(chloromethyl)-5-cyclopropyl-4-methyl-4H-1,2,4-triazole hydrochloride
CID 50988486
3-(chloromethyl)-4-ethyl-5-methyl-4H-1,2,4-triazole hydrochloride
CID 71756395
3-(chloromethyl)-5-methyl-4-propyl-4H-1,2,4-triazole hydrochloride
CID 71757614
3-(chloromethyl)-4-methyl-5-(propan-2-yl)-4H-1,2,4-triazole hydrochloride
CID 71758172
3-(chloromethyl)-4-(2,2,2-trifluoroethyl)-4H-1,2,4-triazole
CID 81665133
3-(chloromethyl)-5-ethyl-4-methyl-4H-1,2,4-triazole
CID 23462226
3,4-Di(propan-2-yl)-5-(trifluoromethyl)-1,2,4-triazole
CID 57973802
3-Tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539542
3-(3-Fluoropropyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 67234435

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole (CID 115398242) is 3-(chloromethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole is CCCn1c(CCl)nnc1CCC(F)(F)F.
What is the InChIKey of 3-(chloromethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The InChIKey is KCACQEUNDPCWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3N3/c1-2-5-16-7(3-4-9(11,12)13)14-15-8(16)6-10/h2-6H2,1H3.
What are the key properties of 3-(chloromethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
3-(chloromethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole has a molecular weight of 255.67 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole is sourced from PubChem (CID 115398242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).