5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)triazole-4-carboxamide

C20H23N5O4 — CID 3241250

IUPAC5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)triazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nnn(-c3ccccc3OC)c2N)cc1OC
InChIInChI=1S/C20H23N5O4/c1-27-15-7-5-4-6-14(15)25-19(21)18(23-24-25)20(26)22-11-10-13-8-9-16(28-2)17(12-13)29-3/h4-9,12H,10-11,21H2,1-3H3,(H,22,26)
InChIKeyYDISKDVNKWZTKB-UHFFFAOYSA-N
MW397.44 g/mol
LogP1.85
Rot. Bonds8

About 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)triazole-4-carboxamide

5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)triazole-4-carboxamide (PubChem CID 3241250) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)triazole-4-carboxamide
PubChem CID3241250
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)triazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nnn(-c3ccccc3OC)c2N)cc1OC
InChIInChI=1S/C20H23N5O4/c1-27-15-7-5-4-6-14(15)25-19(21)18(23-24-25)20(26)22-11-10-13-8-9-16(28-2)17(12-13)29-3/h4-9,12H,10-11,21H2,1-3H3,(H,22,26)
InChIKeyYDISKDVNKWZTKB-UHFFFAOYSA-N
XLogP1.85
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)triazole-4-carboxamide (CID 3241250) is 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)triazole-4-carboxamide is COc1ccc(CCNC(=O)c2nnn(-c3ccccc3OC)c2N)cc1OC.
What is the InChIKey of 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)triazole-4-carboxamide?
The InChIKey is YDISKDVNKWZTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-27-15-7-5-4-6-14(15)25-19(21)18(23-24-25)20(26)22-11-10-13-8-9-16(28-2)17(12-13)29-3/h4-9,12H,10-11,21H2,1-3H3,(H,22,26).
What are the key properties of 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)triazole-4-carboxamide?
5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)triazole-4-carboxamide has a molecular weight of 397.44 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 3241250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).