3-chloro-5-propyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole

C9H13ClF3N3 — CID 115522346

IUPAC3-chloro-5-propyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1CCCC(F)(F)F
InChIInChI=1S/C9H13ClF3N3/c1-2-4-7-14-15-8(10)16(7)6-3-5-9(11,12)13/h2-6H2,1H3
InChIKeyKISNHGKKYNDMPA-UHFFFAOYSA-N
MW255.67 g/mol
LogP3.23
Rot. Bonds5

About 3-chloro-5-propyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole

3-chloro-5-propyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole (PubChem CID 115522346) has the molecular formula C9H13ClF3N3 and a molecular weight of 255.67 g/mol. Its IUPAC name is 3-chloro-5-propyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-propyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole
PubChem CID115522346
Molecular FormulaC9H13ClF3N3
Molecular Weight255.67 g/mol
Exact Mass255.08
IUPAC Name3-chloro-5-propyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1CCCC(F)(F)F
InChIInChI=1S/C9H13ClF3N3/c1-2-4-7-14-15-8(10)16(7)6-3-5-9(11,12)13/h2-6H2,1H3
InChIKeyKISNHGKKYNDMPA-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium
CID 12117503
1,4,5-Trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91431739
1-(3-Fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91186237
1-(3-Fluoropropyl)-5-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 85946582
3,4-Di(propan-2-yl)-5-(trifluoromethyl)-1,2,4-triazole
CID 57973802
4-Cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole
CID 59287295
3-Tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539542
3-Tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539572
3-Tert-butyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 59539763
5-(1,1,2,2,3,3,3-Heptafluoropropyl)-1,3-dimethyl-1,2,4-triazole
CID 59585176
3,4-Dimethyl-5-(trifluoromethyl)-1,2,4-triazole
CID 59887060
3-(3-Fluoropropyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 67234435

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-propyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-propyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole (CID 115522346) is 3-chloro-5-propyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-propyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-propyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole is CCCc1nnc(Cl)n1CCCC(F)(F)F.
What is the InChIKey of 3-chloro-5-propyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole?
The InChIKey is KISNHGKKYNDMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3N3/c1-2-4-7-14-15-8(10)16(7)6-3-5-9(11,12)13/h2-6H2,1H3.
What are the key properties of 3-chloro-5-propyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole?
3-chloro-5-propyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole has a molecular weight of 255.67 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-propyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole is sourced from PubChem (CID 115522346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).