1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile

C12H11FN4 — CID 82197005

IUPAC1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile
SMILESCCCc1c(C#N)nnn1-c1cccc(F)c1
InChIInChI=1S/C12H11FN4/c1-2-4-12-11(8-14)15-16-17(12)10-6-3-5-9(13)7-10/h3,5-7H,2,4H2,1H3
InChIKeyIDBWFRQHUIDGDE-UHFFFAOYSA-N
MW230.25 g/mol
LogP2.23
Rot. Bonds3

About 1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile

1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile (PubChem CID 82197005) has the molecular formula C12H11FN4 and a molecular weight of 230.25 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile
PubChem CID82197005
Molecular FormulaC12H11FN4
Molecular Weight230.25 g/mol
Exact Mass230.10
IUPAC Name1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile
SMILESCCCc1c(C#N)nnn1-c1cccc(F)c1
InChIInChI=1S/C12H11FN4/c1-2-4-12-11(8-14)15-16-17(12)10-6-3-5-9(13)7-10/h3,5-7H,2,4H2,1H3
InChIKeyIDBWFRQHUIDGDE-UHFFFAOYSA-N
XLogP2.23
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluorophenyl)-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile
CID 82197088
1-(3-bromophenyl)-5-butyltriazole-4-carbonitrile
CID 82196980
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile
CID 82198695
1-(3,4-diethoxyphenyl)-5-propyltriazole-4-carbonitrile
CID 82200845
1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile
CID 82195914
5-(3,4-difluorophenyl)-1-(3-fluorophenyl)triazole-4-carbonitrile
CID 82197102
5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile
CID 82196454
5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile
CID 82200187
5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile
CID 82200234
1-(2,5-dimethoxyphenyl)-5-propyltriazole-4-carbonitrile
CID 82198630
5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197604
4-(chloromethyl)-1-(3-fluorophenyl)-5-methyltriazole
CID 56769520

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile?
The IUPAC name of 1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile (CID 82197005) is 1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile.
What is the SMILES notation for 1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile?
The canonical SMILES for 1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile is CCCc1c(C#N)nnn1-c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile?
The InChIKey is IDBWFRQHUIDGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4/c1-2-4-12-11(8-14)15-16-17(12)10-6-3-5-9(13)7-10/h3,5-7H,2,4H2,1H3.
What are the key properties of 1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile?
1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile has a molecular weight of 230.25 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile is sourced from PubChem (CID 82197005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).