3-[[5-ethyl-4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile

C14H16N4O — CID 127049360

IUPAC3-[[5-ethyl-4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile
SMILESCCc1c(CCO)nnn1Cc1cccc(C#N)c1
InChIInChI=1S/C14H16N4O/c1-2-14-13(6-7-19)16-17-18(14)10-12-5-3-4-11(8-12)9-15/h3-5,8,19H,2,6-7,10H2,1H3
InChIKeyJIVQPAIEJPSIHK-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.30
Rot. Bonds5

About 3-[[5-ethyl-4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile

3-[[5-ethyl-4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile (PubChem CID 127049360) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-[[5-ethyl-4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-ethyl-4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile
PubChem CID127049360
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name3-[[5-ethyl-4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile
SMILESCCc1c(CCO)nnn1Cc1cccc(C#N)c1
InChIInChI=1S/C14H16N4O/c1-2-14-13(6-7-19)16-17-18(14)10-12-5-3-4-11(8-12)9-15/h3-5,8,19H,2,6-7,10H2,1H3
InChIKeyJIVQPAIEJPSIHK-UHFFFAOYSA-N
XLogP1.30
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-ethyl-4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[5-ethyl-4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile (CID 127049360) is 3-[[5-ethyl-4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[5-ethyl-4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[5-ethyl-4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile is CCc1c(CCO)nnn1Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[5-ethyl-4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile?
The InChIKey is JIVQPAIEJPSIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-2-14-13(6-7-19)16-17-18(14)10-12-5-3-4-11(8-12)9-15/h3-5,8,19H,2,6-7,10H2,1H3.
What are the key properties of 3-[[5-ethyl-4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile?
3-[[5-ethyl-4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile has a molecular weight of 256.31 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-ethyl-4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 127049360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).