4-[(1-methyltriazol-4-yl)methyl]oxane-4-carbonitrile

C10H14N4O — CID 107057305

IUPAC4-[(1-methyltriazol-4-yl)methyl]oxane-4-carbonitrile
SMILESCn1cc(CC2(C#N)CCOCC2)nn1
InChIInChI=1S/C10H14N4O/c1-14-7-9(12-13-14)6-10(8-11)2-4-15-5-3-10/h7H,2-6H2,1H3
InChIKeyQJWFTTRNTZLTOG-UHFFFAOYSA-N
MW206.25 g/mol
LogP0.68
Rot. Bonds2

About 4-[(1-methyltriazol-4-yl)methyl]oxane-4-carbonitrile

4-[(1-methyltriazol-4-yl)methyl]oxane-4-carbonitrile (PubChem CID 107057305) has the molecular formula C10H14N4O and a molecular weight of 206.25 g/mol. Its IUPAC name is 4-[(1-methyltriazol-4-yl)methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[(1-methyltriazol-4-yl)methyl]oxane-4-carbonitrile
PubChem CID107057305
Molecular FormulaC10H14N4O
Molecular Weight206.25 g/mol
Exact Mass206.12
IUPAC Name4-[(1-methyltriazol-4-yl)methyl]oxane-4-carbonitrile
SMILESCn1cc(CC2(C#N)CCOCC2)nn1
InChIInChI=1S/C10H14N4O/c1-14-7-9(12-13-14)6-10(8-11)2-4-15-5-3-10/h7H,2-6H2,1H3
InChIKeyQJWFTTRNTZLTOG-UHFFFAOYSA-N
XLogP0.68
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1-methyltriazol-4-yl)methyl]oxan-4-ol
CID 107045763
4-methyl-N-[(1-methyltriazol-4-yl)methyl]oxan-4-amine
CID 115758120
3-[(1-methylpyrazol-3-yl)methyl]oxolane-3-carbonitrile
CID 82870785
2-[(1-methyltriazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 107057311
4-[(1-methyltriazol-4-yl)methyl]morpholine
CID 130163626
1-[(1-methyltriazol-4-yl)methyl]cycloheptan-1-ol
CID 107045687
1-[(1-methyltriazol-4-yl)methyl]cyclohexan-1-ol
CID 107045659
N-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]cyclobutyl]methanamine
CID 107053262
1-(2-methyloxolan-2-yl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107050311
4-[(2,4,6-trimethylphenyl)methyl]oxane-4-carbonitrile
CID 65395205
[1-[(1-methyltriazol-4-yl)methyl]cyclooctyl]methanamine
CID 107057461
4,4-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile
CID 82871115

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyltriazol-4-yl)methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[(1-methyltriazol-4-yl)methyl]oxane-4-carbonitrile (CID 107057305) is 4-[(1-methyltriazol-4-yl)methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[(1-methyltriazol-4-yl)methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[(1-methyltriazol-4-yl)methyl]oxane-4-carbonitrile is Cn1cc(CC2(C#N)CCOCC2)nn1.
What is the InChIKey of 4-[(1-methyltriazol-4-yl)methyl]oxane-4-carbonitrile?
The InChIKey is QJWFTTRNTZLTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O/c1-14-7-9(12-13-14)6-10(8-11)2-4-15-5-3-10/h7H,2-6H2,1H3.
What are the key properties of 4-[(1-methyltriazol-4-yl)methyl]oxane-4-carbonitrile?
4-[(1-methyltriazol-4-yl)methyl]oxane-4-carbonitrile has a molecular weight of 206.25 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyltriazol-4-yl)methyl]oxane-4-carbonitrile is sourced from PubChem (CID 107057305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).