1-(3,4-diethoxyphenyl)-5-(methoxymethyl)triazole-4-carbonitrile

C15H18N4O3 — CID 82200853

IUPAC1-(3,4-diethoxyphenyl)-5-(methoxymethyl)triazole-4-carbonitrile
SMILESCCOc1ccc(-n2nnc(C#N)c2COC)cc1OCC
InChIInChI=1S/C15H18N4O3/c1-4-21-14-7-6-11(8-15(14)22-5-2)19-13(10-20-3)12(9-16)17-18-19/h6-8H,4-5,10H2,1-3H3
InChIKeyJHAYNPZIGCNBCO-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.08
Rot. Bonds7

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

1-(3,4-diethoxyphenyl)-5-(methoxymethyl)triazole-4-carbonitrile (PubChem CID 82200853) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-5-(methoxymethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-5-(methoxymethyl)triazole-4-carbonitrile
PubChem CID82200853
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name1-(3,4-diethoxyphenyl)-5-(methoxymethyl)triazole-4-carbonitrile
SMILESCCOc1ccc(-n2nnc(C#N)c2COC)cc1OCC
InChIInChI=1S/C15H18N4O3/c1-4-21-14-7-6-11(8-15(14)22-5-2)19-13(10-20-3)12(9-16)17-18-19/h6-8H,4-5,10H2,1-3H3
InChIKeyJHAYNPZIGCNBCO-UHFFFAOYSA-N
XLogP2.08
TPSA82.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-diethoxyphenyl)-5-propyltriazole-4-carbonitrile
CID 82200845
1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile
CID 82200799
2-chloro-5-[4-cyano-5-(methoxymethyl)triazol-1-yl]benzoic acid
CID 82197850
5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde
CID 94940144
1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbonitrile
CID 82196895
5-tert-butyl-1-(4-ethoxyphenyl)triazole-4-carbonitrile
CID 82195986
1-(3-fluorophenyl)-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile
CID 82197088
1-(2,5-dimethoxyphenyl)-5-propyltriazole-4-carbonitrile
CID 82198630
1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile
CID 82197005
5-[(2-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile
CID 94939874
3-[1-(3,4-diethoxyphenyl)tetrazol-5-yl]propan-1-amine
CID 82228131
1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82199103

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-5-(methoxymethyl)triazole-4-carbonitrile?
The IUPAC name of 1-(3,4-diethoxyphenyl)-5-(methoxymethyl)triazole-4-carbonitrile (CID 82200853) is 1-(3,4-diethoxyphenyl)-5-(methoxymethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-5-(methoxymethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-5-(methoxymethyl)triazole-4-carbonitrile is CCOc1ccc(-n2nnc(C#N)c2COC)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-5-(methoxymethyl)triazole-4-carbonitrile?
The InChIKey is JHAYNPZIGCNBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-4-21-14-7-6-11(8-15(14)22-5-2)19-13(10-20-3)12(9-16)17-18-19/h6-8H,4-5,10H2,1-3H3.
What are the key properties of 1-(3,4-diethoxyphenyl)-5-(methoxymethyl)triazole-4-carbonitrile?
1-(3,4-diethoxyphenyl)-5-(methoxymethyl)triazole-4-carbonitrile has a molecular weight of 302.33 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)-5-(methoxymethyl)triazole-4-carbonitrile is sourced from PubChem (CID 82200853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).