1-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)triazole-4-carbonitrile

C12H10N4O3 — CID 82196937

IUPAC1-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)triazole-4-carbonitrile
SMILESCOCc1c(C#N)nnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C12H10N4O3/c1-17-6-10-9(5-13)14-15-16(10)8-2-3-11-12(4-8)19-7-18-11/h2-4H,6-7H2,1H3
InChIKeyYDVWBLINWUXCOR-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.01
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)triazole-4-carbonitrile

1-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)triazole-4-carbonitrile (PubChem CID 82196937) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)triazole-4-carbonitrile
PubChem CID82196937
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)triazole-4-carbonitrile
SMILESCOCc1c(C#N)nnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C12H10N4O3/c1-17-6-10-9(5-13)14-15-16(10)8-2-3-11-12(4-8)19-7-18-11/h2-4H,6-7H2,1H3
InChIKeyYDVWBLINWUXCOR-UHFFFAOYSA-N
XLogP1.01
TPSA82.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbonitrile
CID 82196895
1-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82196931
1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile
CID 82200799
1-(3,4-diethoxyphenyl)-5-(methoxymethyl)triazole-4-carbonitrile
CID 82200853
2-chloro-5-[4-cyano-5-(methoxymethyl)triazol-1-yl]benzoic acid
CID 82197850
[1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol
CID 56686707
1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde
CID 82196896
1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbonitrile
CID 94937535
4-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-5-(methoxymethyl)-1,2,4-triazole
CID 83968048
1-(3,4-diethoxyphenyl)-5-propyltriazole-4-carbonitrile
CID 82200845
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyltriazol-4-yl]methanol
CID 56686712
1-(1,3-benzodioxol-5-yl)-5-tert-butyltriazole-4-carbaldehyde
CID 82196905

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)triazole-4-carbonitrile?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)triazole-4-carbonitrile (CID 82196937) is 1-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)triazole-4-carbonitrile is COCc1c(C#N)nnn1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)triazole-4-carbonitrile?
The InChIKey is YDVWBLINWUXCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c1-17-6-10-9(5-13)14-15-16(10)8-2-3-11-12(4-8)19-7-18-11/h2-4H,6-7H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)triazole-4-carbonitrile?
1-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)triazole-4-carbonitrile has a molecular weight of 258.24 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)triazole-4-carbonitrile is sourced from PubChem (CID 82196937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).