5-fluoro-1-propan-2-yltriazole-4-carbonitrile

C6H7FN4 — CID 69383313

IUPAC5-fluoro-1-propan-2-yltriazole-4-carbonitrile
SMILESCC(C)n1nnc(C#N)c1F
InChIInChI=1S/C6H7FN4/c1-4(2)11-6(7)5(3-8)9-10-11/h4H,1-2H3
InChIKeyOOTMKMUYXAVQMN-UHFFFAOYSA-N
MW154.15 g/mol
LogP0.87
Rot. Bonds1

About 5-fluoro-1-propan-2-yltriazole-4-carbonitrile

5-fluoro-1-propan-2-yltriazole-4-carbonitrile (PubChem CID 69383313) has the molecular formula C6H7FN4 and a molecular weight of 154.15 g/mol. Its IUPAC name is 5-fluoro-1-propan-2-yltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-fluoro-1-propan-2-yltriazole-4-carbonitrile
PubChem CID69383313
Molecular FormulaC6H7FN4
Molecular Weight154.15 g/mol
Exact Mass154.07
IUPAC Name5-fluoro-1-propan-2-yltriazole-4-carbonitrile
SMILESCC(C)n1nnc(C#N)c1F
InChIInChI=1S/C6H7FN4/c1-4(2)11-6(7)5(3-8)9-10-11/h4H,1-2H3
InChIKeyOOTMKMUYXAVQMN-UHFFFAOYSA-N
XLogP0.87
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.15
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carbonitrile
CID 69386294
1-Ethyl-5-fluoro-4-(trifluoromethyl)triazole
CID 69381685
3-Ethyl-5-(trifluoromethyl)triazole-4-carbonitrile
CID 69381821
1-Butyl-5-(trifluoromethyl)triazole-4-carbonitrile
CID 69381863
3-Ethyl-5-fluorotriazole-4-carbonitrile
CID 69381924
5-Fluoro-3-propyltriazole-4-carbonitrile
CID 69381968
3-Butyl-5-(trifluoromethyl)triazole-4-carbonitrile
CID 69382499
1-Propan-2-yl-5-(trifluoromethyl)triazole-4-carbonitrile
CID 69382878
1-Ethyl-5-fluoro-4-methyltriazole
CID 69382924
5-Fluoro-3-hexyltriazole-4-carbonitrile
CID 69383160
1-Propyl-5-(trifluoromethyl)triazole-4-carbonitrile
CID 69383809
5-Fluoro-1-methyltriazole-4-carbonitrile
CID 69383830

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-propan-2-yltriazole-4-carbonitrile?
The IUPAC name of 5-fluoro-1-propan-2-yltriazole-4-carbonitrile (CID 69383313) is 5-fluoro-1-propan-2-yltriazole-4-carbonitrile.
What is the SMILES notation for 5-fluoro-1-propan-2-yltriazole-4-carbonitrile?
The canonical SMILES for 5-fluoro-1-propan-2-yltriazole-4-carbonitrile is CC(C)n1nnc(C#N)c1F.
What is the InChIKey of 5-fluoro-1-propan-2-yltriazole-4-carbonitrile?
The InChIKey is OOTMKMUYXAVQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FN4/c1-4(2)11-6(7)5(3-8)9-10-11/h4H,1-2H3.
What are the key properties of 5-fluoro-1-propan-2-yltriazole-4-carbonitrile?
5-fluoro-1-propan-2-yltriazole-4-carbonitrile has a molecular weight of 154.15 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-propan-2-yltriazole-4-carbonitrile is sourced from PubChem (CID 69383313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).