1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carbonitrile

C19H18N4O4 — CID 73333088

IUPAC1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carbonitrile
SMILESCOc1ccc(-n2nnc(C#N)c2-c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C19H18N4O4/c1-24-14-7-5-13(6-8-14)23-18(15(11-20)21-22-23)12-9-16(25-2)19(27-4)17(10-12)26-3/h5-10H,1-4H3
InChIKeyYZUDFBGHMYEADF-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.84
Rot. Bonds6

About 1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carbonitrile

1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carbonitrile (PubChem CID 73333088) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carbonitrile
PubChem CID73333088
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carbonitrile
SMILESCOc1ccc(-n2nnc(C#N)c2-c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C19H18N4O4/c1-24-14-7-5-13(6-8-14)23-18(15(11-20)21-22-23)12-9-16(25-2)19(27-4)17(10-12)26-3/h5-10H,1-4H3
InChIKeyYZUDFBGHMYEADF-UHFFFAOYSA-N
XLogP2.84
TPSA91.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carbonitrile?
The IUPAC name of 1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carbonitrile (CID 73333088) is 1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carbonitrile is COc1ccc(-n2nnc(C#N)c2-c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carbonitrile?
The InChIKey is YZUDFBGHMYEADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-24-14-7-5-13(6-8-14)23-18(15(11-20)21-22-23)12-9-16(25-2)19(27-4)17(10-12)26-3/h5-10H,1-4H3.
What are the key properties of 1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carbonitrile?
1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carbonitrile has a molecular weight of 366.38 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 73333088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).