1-(4-cyano-2-fluorobutyl)-5-ethyltriazole-4-carboxylic acid

C10H13FN4O2 — CID 118646542

IUPAC1-(4-cyano-2-fluorobutyl)-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CC(F)CCC#N
InChIInChI=1S/C10H13FN4O2/c1-2-8-9(10(16)17)13-14-15(8)6-7(11)4-3-5-12/h7H,2-4,6H2,1H3,(H,16,17)
InChIKeyPHHITFOVVRSNQZ-UHFFFAOYSA-N
MW240.24 g/mol
LogP1.18
Rot. Bonds6

About 1-(4-cyano-2-fluorobutyl)-5-ethyltriazole-4-carboxylic acid

1-(4-cyano-2-fluorobutyl)-5-ethyltriazole-4-carboxylic acid (PubChem CID 118646542) has the molecular formula C10H13FN4O2 and a molecular weight of 240.24 g/mol. Its IUPAC name is 1-(4-cyano-2-fluorobutyl)-5-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-2-fluorobutyl)-5-ethyltriazole-4-carboxylic acid
PubChem CID118646542
Molecular FormulaC10H13FN4O2
Molecular Weight240.24 g/mol
Exact Mass240.10
IUPAC Name1-(4-cyano-2-fluorobutyl)-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CC(F)CCC#N
InChIInChI=1S/C10H13FN4O2/c1-2-8-9(10(16)17)13-14-15(8)6-7(11)4-3-5-12/h7H,2-4,6H2,1H3,(H,16,17)
InChIKeyPHHITFOVVRSNQZ-UHFFFAOYSA-N
XLogP1.18
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2-fluorobutyl)-5-ethyltriazole-4-carboxylic acid?
The IUPAC name of 1-(4-cyano-2-fluorobutyl)-5-ethyltriazole-4-carboxylic acid (CID 118646542) is 1-(4-cyano-2-fluorobutyl)-5-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-2-fluorobutyl)-5-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-cyano-2-fluorobutyl)-5-ethyltriazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1CC(F)CCC#N.
What is the InChIKey of 1-(4-cyano-2-fluorobutyl)-5-ethyltriazole-4-carboxylic acid?
The InChIKey is PHHITFOVVRSNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN4O2/c1-2-8-9(10(16)17)13-14-15(8)6-7(11)4-3-5-12/h7H,2-4,6H2,1H3,(H,16,17).
What are the key properties of 1-(4-cyano-2-fluorobutyl)-5-ethyltriazole-4-carboxylic acid?
1-(4-cyano-2-fluorobutyl)-5-ethyltriazole-4-carboxylic acid has a molecular weight of 240.24 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2-fluorobutyl)-5-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 118646542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).