5-chloro-1-hexyl-4-(trifluoromethyl)triazole

C9H13ClF3N3 — CID 69383782

IUPAC5-chloro-1-hexyl-4-(trifluoromethyl)triazole
SMILESCCCCCCn1nnc(C(F)(F)F)c1Cl
InChIInChI=1S/C9H13ClF3N3/c1-2-3-4-5-6-16-8(10)7(14-15-16)9(11,12)13/h2-6H2,1H3
InChIKeyQEWRVQWTNOJWBW-UHFFFAOYSA-N
MW255.67 g/mol
LogP3.53
Rot. Bonds5

About 5-chloro-1-hexyl-4-(trifluoromethyl)triazole

5-chloro-1-hexyl-4-(trifluoromethyl)triazole (PubChem CID 69383782) has the molecular formula C9H13ClF3N3 and a molecular weight of 255.67 g/mol. Its IUPAC name is 5-chloro-1-hexyl-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name5-chloro-1-hexyl-4-(trifluoromethyl)triazole
PubChem CID69383782
Molecular FormulaC9H13ClF3N3
Molecular Weight255.67 g/mol
Exact Mass255.08
IUPAC Name5-chloro-1-hexyl-4-(trifluoromethyl)triazole
SMILESCCCCCCn1nnc(C(F)(F)F)c1Cl
InChIInChI=1S/C9H13ClF3N3/c1-2-3-4-5-6-16-8(10)7(14-15-16)9(11,12)13/h2-6H2,1H3
InChIKeyQEWRVQWTNOJWBW-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-1-ethyl-5-(trifluoromethyl)triazole
CID 69381745
4-Fluoro-1-hexyl-5-(trifluoromethyl)triazole
CID 69382026
5-Chloro-1-methyl-4-(trifluoromethyl)triazole
CID 69382340
1-Hexyl-5-methyl-4-(trifluoromethyl)triazole
CID 69382456
4-Fluoro-1-hexyl-5-(trichloromethyl)triazole
CID 69383095
1-Butyl-5-fluoro-4-(trichloromethyl)triazole
CID 69383738
5-Chloro-1-propan-2-yl-4-(trifluoromethyl)triazole
CID 69384634
5-Chloro-1-propyl-4-(trifluoromethyl)triazole
CID 69384889
4-Chloro-1-hexyl-5-(trifluoromethyl)triazole
CID 69385228
1-Hexyl-4-methyl-5-(trifluoromethyl)triazole
CID 69385333
1-Butyl-4-chloro-5-(trifluoromethyl)triazole
CID 69385774
4-Chloro-1-propyl-5-(trifluoromethyl)triazole
CID 69385856

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-hexyl-4-(trifluoromethyl)triazole?
The IUPAC name of 5-chloro-1-hexyl-4-(trifluoromethyl)triazole (CID 69383782) is 5-chloro-1-hexyl-4-(trifluoromethyl)triazole.
What is the SMILES notation for 5-chloro-1-hexyl-4-(trifluoromethyl)triazole?
The canonical SMILES for 5-chloro-1-hexyl-4-(trifluoromethyl)triazole is CCCCCCn1nnc(C(F)(F)F)c1Cl.
What is the InChIKey of 5-chloro-1-hexyl-4-(trifluoromethyl)triazole?
The InChIKey is QEWRVQWTNOJWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3N3/c1-2-3-4-5-6-16-8(10)7(14-15-16)9(11,12)13/h2-6H2,1H3.
What are the key properties of 5-chloro-1-hexyl-4-(trifluoromethyl)triazole?
5-chloro-1-hexyl-4-(trifluoromethyl)triazole has a molecular weight of 255.67 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-hexyl-4-(trifluoromethyl)triazole is sourced from PubChem (CID 69383782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).