2-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]acetonitrile

C9H12N4O — CID 103988229

IUPAC2-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]acetonitrile
SMILESN#CCc1n[nH]c(CC2CCOC2)n1
InChIInChI=1S/C9H12N4O/c10-3-1-8-11-9(13-12-8)5-7-2-4-14-6-7/h7H,1-2,4-6H2,(H,11,12,13)
InChIKeyBYXNNDUPJFGCEQ-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.45
Rot. Bonds3

About 2-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]acetonitrile

2-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]acetonitrile (PubChem CID 103988229) has the molecular formula C9H12N4O and a molecular weight of 192.22 g/mol. Its IUPAC name is 2-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]acetonitrile
PubChem CID103988229
Molecular FormulaC9H12N4O
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC Name2-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]acetonitrile
SMILESN#CCc1n[nH]c(CC2CCOC2)n1
InChIInChI=1S/C9H12N4O/c10-3-1-8-11-9(13-12-8)5-7-2-4-14-6-7/h7H,1-2,4-6H2,(H,11,12,13)
InChIKeyBYXNNDUPJFGCEQ-UHFFFAOYSA-N
XLogP0.45
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-5-yl]methanol
CID 103988254
2-[2-(oxolan-3-ylmethyl)-1,3-thiazol-4-yl]acetonitrile
CID 103988046
3-methyl-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106526632
3-ethyl-5-[[(3R)-oxolan-3-yl]methyl]-1,2,4-oxadiazole
CID 131182892
4-(methylaminomethyl)-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one
CID 136886307
2-(oxolan-3-ylmethyl)-5-(trifluoromethyl)-1H-imidazole
CID 170722463
2-(oxolan-3-ylmethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941398
5-ethyl-6-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione
CID 106477076
4-(chloromethyl)-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one
CID 136886289
[2,4-dimethyl-5-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]phenyl]-piperidin-1-ylmethanone
CID 175893929
5-bromo-6-cyclopentyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione
CID 106482228
3-(oxolan-3-ylmethyl)-5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole
CID 103985671

Frequently Asked Questions

What is the IUPAC name of 2-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]acetonitrile?
The IUPAC name of 2-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]acetonitrile (CID 103988229) is 2-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]acetonitrile.
What is the SMILES notation for 2-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]acetonitrile?
The canonical SMILES for 2-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]acetonitrile is N#CCc1n[nH]c(CC2CCOC2)n1.
What is the InChIKey of 2-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]acetonitrile?
The InChIKey is BYXNNDUPJFGCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O/c10-3-1-8-11-9(13-12-8)5-7-2-4-14-6-7/h7H,1-2,4-6H2,(H,11,12,13).
What are the key properties of 2-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]acetonitrile?
2-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]acetonitrile has a molecular weight of 192.22 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]acetonitrile is sourced from PubChem (CID 103988229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).