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

C10H14N4O — CID 80681122

IUPAC2-[3-(2-methyloxan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile
SMILESCC1(c2n[nH]c(CC#N)n2)CCCCO1
InChIInChI=1S/C10H14N4O/c1-10(5-2-3-7-15-10)9-12-8(4-6-11)13-14-9/h2-5,7H2,1H3,(H,12,13,14)
InChIKeyGISCACXKZOGLKC-UHFFFAOYSA-N
MW206.25 g/mol
LogP1.29
Rot. Bonds2

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

2-[3-(2-methyloxan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile (PubChem CID 80681122) has the molecular formula C10H14N4O and a molecular weight of 206.25 g/mol. Its IUPAC name is 2-[3-(2-methyloxan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(2-methyloxan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile
PubChem CID80681122
Molecular FormulaC10H14N4O
Molecular Weight206.25 g/mol
Exact Mass206.12
IUPAC Name2-[3-(2-methyloxan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile
SMILESCC1(c2n[nH]c(CC#N)n2)CCCCO1
InChIInChI=1S/C10H14N4O/c1-10(5-2-3-7-15-10)9-12-8(4-6-11)13-14-9/h2-5,7H2,1H3,(H,12,13,14)
InChIKeyGISCACXKZOGLKC-UHFFFAOYSA-N
XLogP1.29
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(1-ethoxycyclohexyl)-1H-1,2,4-triazol-5-yl]acetonitrile
CID 116782128
3-(2-methyloxan-2-yl)-5-pyrrolidin-3-yl-1H-1,2,4-triazole
CID 115041631
N-methyl-1-[5-methyl-2-(2-methyloxan-2-yl)pyrimidin-4-yl]methanamine
CID 114245206
4-chloro-2-(2-methyloxan-2-yl)-5,6,7,8-tetrahydroquinazoline
CID 80690540
5-(2-methyloxan-2-yl)-1H-pyrazol-3-amine
CID 115015921
4-(2-methyloxan-2-yl)-1,3,5-triazin-2-amine
CID 80681823
[4-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
CID 115440197
5-(azetidin-3-ylmethyl)-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole
CID 80690666
4-amino-6-methyl-2-(2-methyloxolan-2-yl)pyrimidine-5-carbonitrile
CID 116647144
4-chloro-5-ethyl-6-methyl-2-(2-methyloxan-2-yl)pyrimidine
CID 80690391
4-(chloromethyl)-2-(2-methyloxan-2-yl)pyrimidine
CID 80680631
3-bromo-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole
CID 115038651

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methyloxan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-(2-methyloxan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile (CID 80681122) is 2-[3-(2-methyloxan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-(2-methyloxan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-(2-methyloxan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile is CC1(c2n[nH]c(CC#N)n2)CCCCO1.
What is the InChIKey of 2-[3-(2-methyloxan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The InChIKey is GISCACXKZOGLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O/c1-10(5-2-3-7-15-10)9-12-8(4-6-11)13-14-9/h2-5,7H2,1H3,(H,12,13,14).
What are the key properties of 2-[3-(2-methyloxan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile?
2-[3-(2-methyloxan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile has a molecular weight of 206.25 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methyloxan-2-yl)-1H-1,2,4-triazol-5-yl]acetonitrile is sourced from PubChem (CID 80681122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).