1,5-bis(4-methoxyphenyl)triazole-4-carbonitrile

C17H14N4O2 — CID 73333089

IUPAC1,5-bis(4-methoxyphenyl)triazole-4-carbonitrile
SMILESCOc1ccc(-c2c(C#N)nnn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H14N4O2/c1-22-14-7-3-12(4-8-14)17-16(11-18)19-20-21(17)13-5-9-15(23-2)10-6-13/h3-10H,1-2H3
InChIKeyMNDDRAXBOYBUGK-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.82
Rot. Bonds4

About 1,5-bis(4-methoxyphenyl)triazole-4-carbonitrile

1,5-bis(4-methoxyphenyl)triazole-4-carbonitrile (PubChem CID 73333089) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 1,5-bis(4-methoxyphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1,5-bis(4-methoxyphenyl)triazole-4-carbonitrile
PubChem CID73333089
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name1,5-bis(4-methoxyphenyl)triazole-4-carbonitrile
SMILESCOc1ccc(-c2c(C#N)nnn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H14N4O2/c1-22-14-7-3-12(4-8-14)17-16(11-18)19-20-21(17)13-5-9-15(23-2)10-6-13/h3-10H,1-2H3
InChIKeyMNDDRAXBOYBUGK-UHFFFAOYSA-N
XLogP2.82
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-methoxyphenyl)triazole-4-carbonitrile?
The IUPAC name of 1,5-bis(4-methoxyphenyl)triazole-4-carbonitrile (CID 73333089) is 1,5-bis(4-methoxyphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 1,5-bis(4-methoxyphenyl)triazole-4-carbonitrile?
The canonical SMILES for 1,5-bis(4-methoxyphenyl)triazole-4-carbonitrile is COc1ccc(-c2c(C#N)nnn2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 1,5-bis(4-methoxyphenyl)triazole-4-carbonitrile?
The InChIKey is MNDDRAXBOYBUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-22-14-7-3-12(4-8-14)17-16(11-18)19-20-21(17)13-5-9-15(23-2)10-6-13/h3-10H,1-2H3.
What are the key properties of 1,5-bis(4-methoxyphenyl)triazole-4-carbonitrile?
1,5-bis(4-methoxyphenyl)triazole-4-carbonitrile has a molecular weight of 306.33 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-methoxyphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 73333089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).