5-[4-(chloromethyl)cyclohexa-1,3-dien-1-yl]-3-(difluoromethyl)-1-methyl-1,2,4-triazole

C11H12ClF2N3 — CID 163541117

IUPAC5-[4-(chloromethyl)cyclohexa-1,3-dien-1-yl]-3-(difluoromethyl)-1-methyl-1,2,4-triazole
SMILESCn1nc(C(F)F)nc1C1=CC=C(CCl)CC1
InChIInChI=1S/C11H12ClF2N3/c1-17-11(15-10(16-17)9(13)14)8-4-2-7(6-12)3-5-8/h2,4,9H,3,5-6H2,1H3
InChIKeyFBDZKCDOGCBVIV-UHFFFAOYSA-N
MW259.69 g/mol
LogP3.10
Rot. Bonds3

About 5-[4-(chloromethyl)cyclohexa-1,3-dien-1-yl]-3-(difluoromethyl)-1-methyl-1,2,4-triazole

5-[4-(chloromethyl)cyclohexa-1,3-dien-1-yl]-3-(difluoromethyl)-1-methyl-1,2,4-triazole (PubChem CID 163541117) has the molecular formula C11H12ClF2N3 and a molecular weight of 259.69 g/mol. Its IUPAC name is 5-[4-(chloromethyl)cyclohexa-1,3-dien-1-yl]-3-(difluoromethyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[4-(chloromethyl)cyclohexa-1,3-dien-1-yl]-3-(difluoromethyl)-1-methyl-1,2,4-triazole
PubChem CID163541117
Molecular FormulaC11H12ClF2N3
Molecular Weight259.69 g/mol
Exact Mass259.07
IUPAC Name5-[4-(chloromethyl)cyclohexa-1,3-dien-1-yl]-3-(difluoromethyl)-1-methyl-1,2,4-triazole
SMILESCn1nc(C(F)F)nc1C1=CC=C(CCl)CC1
InChIInChI=1S/C11H12ClF2N3/c1-17-11(15-10(16-17)9(13)14)8-4-2-7(6-12)3-5-8/h2,4,9H,3,5-6H2,1H3
InChIKeyFBDZKCDOGCBVIV-UHFFFAOYSA-N
XLogP3.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 53.10
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-(4-Chlorocyclohexa-1,3-dien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole
CID 143912367
3-Bromo-5-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-1-methyl-1,2,4-triazole
CID 156478965
5-[(3-Chlorocyclohexen-1-yl)methyl]-1-methyl-1,2,4-triazole
CID 65613803
5-(3-Chlorocyclohexen-1-yl)-1-ethyl-1,2,4-triazole
CID 130530045
5-(3-Chlorocyclopenten-1-yl)-1-methyl-1,2,4-triazole
CID 130530047
5-(3-Chlorocyclohexen-1-yl)-1-propyl-1,2,4-triazole
CID 130530657
5-(3-Chlorocyclopenten-1-yl)-1-propyl-1,2,4-triazole
CID 130530658
3-(3-Chlorocyclopenten-1-yl)-4,5-dimethyl-1,2,4-triazole
CID 130874777

Frequently Asked Questions

What is the IUPAC name of 5-[4-(chloromethyl)cyclohexa-1,3-dien-1-yl]-3-(difluoromethyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[4-(chloromethyl)cyclohexa-1,3-dien-1-yl]-3-(difluoromethyl)-1-methyl-1,2,4-triazole (CID 163541117) is 5-[4-(chloromethyl)cyclohexa-1,3-dien-1-yl]-3-(difluoromethyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[4-(chloromethyl)cyclohexa-1,3-dien-1-yl]-3-(difluoromethyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[4-(chloromethyl)cyclohexa-1,3-dien-1-yl]-3-(difluoromethyl)-1-methyl-1,2,4-triazole is Cn1nc(C(F)F)nc1C1=CC=C(CCl)CC1.
What is the InChIKey of 5-[4-(chloromethyl)cyclohexa-1,3-dien-1-yl]-3-(difluoromethyl)-1-methyl-1,2,4-triazole?
The InChIKey is FBDZKCDOGCBVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2N3/c1-17-11(15-10(16-17)9(13)14)8-4-2-7(6-12)3-5-8/h2,4,9H,3,5-6H2,1H3.
What are the key properties of 5-[4-(chloromethyl)cyclohexa-1,3-dien-1-yl]-3-(difluoromethyl)-1-methyl-1,2,4-triazole?
5-[4-(chloromethyl)cyclohexa-1,3-dien-1-yl]-3-(difluoromethyl)-1-methyl-1,2,4-triazole has a molecular weight of 259.69 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(chloromethyl)cyclohexa-1,3-dien-1-yl]-3-(difluoromethyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 163541117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).