1-butyl-4-fluoro-5-(trifluoromethyl)triazole

C7H9F4N3 — CID 69381703

IUPAC1-butyl-4-fluoro-5-(trifluoromethyl)triazole
SMILESCCCCn1nnc(F)c1C(F)(F)F
InChIInChI=1S/C7H9F4N3/c1-2-3-4-14-5(7(9,10)11)6(8)12-13-14/h2-4H2,1H3
InChIKeyGRLPVUJTVQJFLH-UHFFFAOYSA-N
MW211.16 g/mol
LogP2.24
Rot. Bonds3

About 1-butyl-4-fluoro-5-(trifluoromethyl)triazole

1-butyl-4-fluoro-5-(trifluoromethyl)triazole (PubChem CID 69381703) has the molecular formula C7H9F4N3 and a molecular weight of 211.16 g/mol. Its IUPAC name is 1-butyl-4-fluoro-5-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-butyl-4-fluoro-5-(trifluoromethyl)triazole
PubChem CID69381703
Molecular FormulaC7H9F4N3
Molecular Weight211.16 g/mol
Exact Mass211.07
IUPAC Name1-butyl-4-fluoro-5-(trifluoromethyl)triazole
SMILESCCCCn1nnc(F)c1C(F)(F)F
InChIInChI=1S/C7H9F4N3/c1-2-3-4-14-5(7(9,10)11)6(8)12-13-14/h2-4H2,1H3
InChIKeyGRLPVUJTVQJFLH-UHFFFAOYSA-N
XLogP2.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.16
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Ethyl-5-fluoro-4-(trifluoromethyl)triazole
CID 69381685
4-Fluoro-1-hexyl-5-(trifluoromethyl)triazole
CID 69382026
5-Ethyl-4-fluoro-1-propan-2-yltriazole
CID 69382265
5-Methyl-1-propan-2-yl-4-(trifluoromethyl)triazole
CID 69382496
4-Methyl-1-propan-2-yl-5-(trifluoromethyl)triazole
CID 69382511
5-Fluoro-1-methyl-4-(trifluoromethyl)triazole
CID 69382770
4-Fluoro-5-methyl-1-propan-2-yltriazole
CID 69382805
4-Fluoro-1-methyl-5-(trifluoromethyl)triazole
CID 69382819
4-Fluoro-1-propyl-5-(trifluoromethyl)triazole
CID 69382881
1-Ethyl-5-fluoro-4-methyltriazole
CID 69382924
1-Ethyl-4-fluoro-5-methyltriazole
CID 69382968
4-Bromo-1-butyl-5-(trifluoromethyl)triazole
CID 69382979

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-fluoro-5-(trifluoromethyl)triazole?
The IUPAC name of 1-butyl-4-fluoro-5-(trifluoromethyl)triazole (CID 69381703) is 1-butyl-4-fluoro-5-(trifluoromethyl)triazole.
What is the SMILES notation for 1-butyl-4-fluoro-5-(trifluoromethyl)triazole?
The canonical SMILES for 1-butyl-4-fluoro-5-(trifluoromethyl)triazole is CCCCn1nnc(F)c1C(F)(F)F.
What is the InChIKey of 1-butyl-4-fluoro-5-(trifluoromethyl)triazole?
The InChIKey is GRLPVUJTVQJFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F4N3/c1-2-3-4-14-5(7(9,10)11)6(8)12-13-14/h2-4H2,1H3.
What are the key properties of 1-butyl-4-fluoro-5-(trifluoromethyl)triazole?
1-butyl-4-fluoro-5-(trifluoromethyl)triazole has a molecular weight of 211.16 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-fluoro-5-(trifluoromethyl)triazole is sourced from PubChem (CID 69381703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).