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

C21H25N5O3 — CID 4076164

IUPAC5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,5-dimethylphenyl)triazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nnn(-c3cc(C)cc(C)c3)c2N)cc1OC
InChIInChI=1S/C21H25N5O3/c1-13-9-14(2)11-16(10-13)26-20(22)19(24-25-26)21(27)23-8-7-15-5-6-17(28-3)18(12-15)29-4/h5-6,9-12H,7-8,22H2,1-4H3,(H,23,27)
InChIKeyVWRJYOILVIJGKG-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.46
Rot. Bonds7

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

5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,5-dimethylphenyl)triazole-4-carboxamide (PubChem CID 4076164) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,5-dimethylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,5-dimethylphenyl)triazole-4-carboxamide
PubChem CID4076164
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,5-dimethylphenyl)triazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nnn(-c3cc(C)cc(C)c3)c2N)cc1OC
InChIInChI=1S/C21H25N5O3/c1-13-9-14(2)11-16(10-13)26-20(22)19(24-25-26)21(27)23-8-7-15-5-6-17(28-3)18(12-15)29-4/h5-6,9-12H,7-8,22H2,1-4H3,(H,23,27)
InChIKeyVWRJYOILVIJGKG-UHFFFAOYSA-N
XLogP2.46
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,5-dimethylphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,5-dimethylphenyl)triazole-4-carboxamide (CID 4076164) is 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,5-dimethylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,5-dimethylphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,5-dimethylphenyl)triazole-4-carboxamide is COc1ccc(CCNC(=O)c2nnn(-c3cc(C)cc(C)c3)c2N)cc1OC.
What is the InChIKey of 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,5-dimethylphenyl)triazole-4-carboxamide?
The InChIKey is VWRJYOILVIJGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-13-9-14(2)11-16(10-13)26-20(22)19(24-25-26)21(27)23-8-7-15-5-6-17(28-3)18(12-15)29-4/h5-6,9-12H,7-8,22H2,1-4H3,(H,23,27).
What are the key properties of 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,5-dimethylphenyl)triazole-4-carboxamide?
5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,5-dimethylphenyl)triazole-4-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,5-dimethylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 4076164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).