2-[4-(hydroxymethyl)-5-propyltriazol-1-yl]acetonitrile

C8H12N4O — CID 82206393

IUPAC2-[4-(hydroxymethyl)-5-propyltriazol-1-yl]acetonitrile
SMILESCCCc1c(CO)nnn1CC#N
InChIInChI=1S/C8H12N4O/c1-2-3-8-7(6-13)10-11-12(8)5-4-9/h13H,2-3,5-6H2,1H3
InChIKeyGYHFRDCINCILMF-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.25
Rot. Bonds4

About 2-[4-(hydroxymethyl)-5-propyltriazol-1-yl]acetonitrile

2-[4-(hydroxymethyl)-5-propyltriazol-1-yl]acetonitrile (PubChem CID 82206393) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-5-propyltriazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-5-propyltriazol-1-yl]acetonitrile
PubChem CID82206393
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name2-[4-(hydroxymethyl)-5-propyltriazol-1-yl]acetonitrile
SMILESCCCc1c(CO)nnn1CC#N
InChIInChI=1S/C8H12N4O/c1-2-3-8-7(6-13)10-11-12(8)5-4-9/h13H,2-3,5-6H2,1H3
InChIKeyGYHFRDCINCILMF-UHFFFAOYSA-N
XLogP0.25
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-methylpropyl)-5-propyltriazol-4-yl]methanol
CID 82208557
2-[5-[(3-ethylphenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile
CID 82206570
3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]propan-1-ol
CID 82211464
1-ethyl-4,5-dipropyltriazole
CID 69383163
[1-[(3,4-dichlorophenyl)methyl]-5-propyltriazol-4-yl]methanol
CID 82204190
3-[4-(aminomethyl)-5-propyltriazol-1-yl]propane-1,2-diol
CID 82210342
[1-[2-(4-chlorophenoxy)ethyl]-5-propyltriazol-4-yl]methanol
CID 82209233
[5-propyl-1-(1,1,1-trifluoropropan-2-yl)triazol-4-yl]methanol
CID 164663716
2-[4-(aminomethyl)-5-(2-methylpropyl)triazol-1-yl]acetonitrile
CID 82206632
2-[5-benzhydryl-4-(hydroxymethyl)triazol-1-yl]acetonitrile
CID 82206474
2-[5-(2-fluorophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile
CID 82206438
[1-(4-fluorophenyl)-5-propyltriazol-4-yl]methanol
CID 56686734

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-5-propyltriazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-(hydroxymethyl)-5-propyltriazol-1-yl]acetonitrile (CID 82206393) is 2-[4-(hydroxymethyl)-5-propyltriazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(hydroxymethyl)-5-propyltriazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(hydroxymethyl)-5-propyltriazol-1-yl]acetonitrile is CCCc1c(CO)nnn1CC#N.
What is the InChIKey of 2-[4-(hydroxymethyl)-5-propyltriazol-1-yl]acetonitrile?
The InChIKey is GYHFRDCINCILMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-2-3-8-7(6-13)10-11-12(8)5-4-9/h13H,2-3,5-6H2,1H3.
What are the key properties of 2-[4-(hydroxymethyl)-5-propyltriazol-1-yl]acetonitrile?
2-[4-(hydroxymethyl)-5-propyltriazol-1-yl]acetonitrile has a molecular weight of 180.21 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-5-propyltriazol-1-yl]acetonitrile is sourced from PubChem (CID 82206393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).