1,5-bis(3,4,5-trimethoxyphenyl)triazole-4-carboxamide

C21H24N4O7 — CID 73333093

IUPAC1,5-bis(3,4,5-trimethoxyphenyl)triazole-4-carboxamide
SMILESCOc1cc(-c2c(C(N)=O)nnn2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C21H24N4O7/c1-27-13-7-11(8-14(28-2)19(13)31-5)18-17(21(22)26)23-24-25(18)12-9-15(29-3)20(32-6)16(10-12)30-4/h7-10H,1-6H3,(H2,22,26)
InChIKeyQZZHJHZNLFRILP-UHFFFAOYSA-N
MW444.44 g/mol
LogP2.08
Rot. Bonds9

About 1,5-bis(3,4,5-trimethoxyphenyl)triazole-4-carboxamide

1,5-bis(3,4,5-trimethoxyphenyl)triazole-4-carboxamide (PubChem CID 73333093) has the molecular formula C21H24N4O7 and a molecular weight of 444.44 g/mol. Its IUPAC name is 1,5-bis(3,4,5-trimethoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1,5-bis(3,4,5-trimethoxyphenyl)triazole-4-carboxamide
PubChem CID73333093
Molecular FormulaC21H24N4O7
Molecular Weight444.44 g/mol
Exact Mass444.16
IUPAC Name1,5-bis(3,4,5-trimethoxyphenyl)triazole-4-carboxamide
SMILESCOc1cc(-c2c(C(N)=O)nnn2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C21H24N4O7/c1-27-13-7-11(8-14(28-2)19(13)31-5)18-17(21(22)26)23-24-25(18)12-9-15(29-3)20(32-6)16(10-12)30-4/h7-10H,1-6H3,(H2,22,26)
InChIKeyQZZHJHZNLFRILP-UHFFFAOYSA-N
XLogP2.08
TPSA129.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(3,4,5-trimethoxyphenyl)triazole-4-carboxamide?
The IUPAC name of 1,5-bis(3,4,5-trimethoxyphenyl)triazole-4-carboxamide (CID 73333093) is 1,5-bis(3,4,5-trimethoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1,5-bis(3,4,5-trimethoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for 1,5-bis(3,4,5-trimethoxyphenyl)triazole-4-carboxamide is COc1cc(-c2c(C(N)=O)nnn2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of 1,5-bis(3,4,5-trimethoxyphenyl)triazole-4-carboxamide?
The InChIKey is QZZHJHZNLFRILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O7/c1-27-13-7-11(8-14(28-2)19(13)31-5)18-17(21(22)26)23-24-25(18)12-9-15(29-3)20(32-6)16(10-12)30-4/h7-10H,1-6H3,(H2,22,26).
What are the key properties of 1,5-bis(3,4,5-trimethoxyphenyl)triazole-4-carboxamide?
1,5-bis(3,4,5-trimethoxyphenyl)triazole-4-carboxamide has a molecular weight of 444.44 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(3,4,5-trimethoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 73333093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).