1-(4-fluorophenyl)-5-pentan-3-yltriazole-4-carbonitrile

C14H15FN4 — CID 82196745

IUPAC1-(4-fluorophenyl)-5-pentan-3-yltriazole-4-carbonitrile
SMILESCCC(CC)c1c(C#N)nnn1-c1ccc(F)cc1
InChIInChI=1S/C14H15FN4/c1-3-10(4-2)14-13(9-16)17-18-19(14)12-7-5-11(15)6-8-12/h5-8,10H,3-4H2,1-2H3
InChIKeyMDRVRQFNFFJCBG-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.18
Rot. Bonds4

About 1-(4-fluorophenyl)-5-pentan-3-yltriazole-4-carbonitrile

1-(4-fluorophenyl)-5-pentan-3-yltriazole-4-carbonitrile (PubChem CID 82196745) has the molecular formula C14H15FN4 and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-pentan-3-yltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-pentan-3-yltriazole-4-carbonitrile
PubChem CID82196745
Molecular FormulaC14H15FN4
Molecular Weight258.30 g/mol
Exact Mass258.13
IUPAC Name1-(4-fluorophenyl)-5-pentan-3-yltriazole-4-carbonitrile
SMILESCCC(CC)c1c(C#N)nnn1-c1ccc(F)cc1
InChIInChI=1S/C14H15FN4/c1-3-10(4-2)14-13(9-16)17-18-19(14)12-7-5-11(15)6-8-12/h5-8,10H,3-4H2,1-2H3
InChIKeyMDRVRQFNFFJCBG-UHFFFAOYSA-N
XLogP3.18
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-pentan-3-yl-1-phenyltriazole-4-carbonitrile
CID 82200130
4-(4-cyano-5-pentan-3-yltriazol-1-yl)benzoic acid
CID 82199961
1-(4-chloro-2-methylphenyl)-5-pentan-3-yltriazole-4-carbonitrile
CID 82195204
1-(5-chloro-2-methoxyphenyl)-5-pentan-3-yltriazole-4-carbonitrile
CID 82198943
5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)triazole-4-carbonitrile
CID 94937449
5-propan-2-yl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile
CID 82199585
1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pentan-3-yltriazole-4-carbonitrile
CID 82221567
1-(4-ethylphenyl)-5-methyltriazole-4-carbonitrile
CID 82198355
5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile
CID 82200187
5-[(E)-2-(4-fluorophenyl)ethenyl]-1-(4-hydroxyphenyl)triazole-4-carbonitrile
CID 94935693
1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82199103
2-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 2774699

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-pentan-3-yltriazole-4-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-5-pentan-3-yltriazole-4-carbonitrile (CID 82196745) is 1-(4-fluorophenyl)-5-pentan-3-yltriazole-4-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-5-pentan-3-yltriazole-4-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-5-pentan-3-yltriazole-4-carbonitrile is CCC(CC)c1c(C#N)nnn1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-pentan-3-yltriazole-4-carbonitrile?
The InChIKey is MDRVRQFNFFJCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4/c1-3-10(4-2)14-13(9-16)17-18-19(14)12-7-5-11(15)6-8-12/h5-8,10H,3-4H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-5-pentan-3-yltriazole-4-carbonitrile?
1-(4-fluorophenyl)-5-pentan-3-yltriazole-4-carbonitrile has a molecular weight of 258.30 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-pentan-3-yltriazole-4-carbonitrile is sourced from PubChem (CID 82196745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).