3-ethyl-N,1-bis(3-methoxyphenyl)-5-oxo-2H-triazol-3-ium-4-carboxamide

C19H21N4O4+ — CID 4874556

IUPAC3-ethyl-N,1-bis(3-methoxyphenyl)-5-oxo-2H-triazol-3-ium-4-carboxamide
SMILESCC[n+]1[nH]n(-c2cccc(OC)c2)c(=O)c1C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C19H20N4O4/c1-4-22-17(18(24)20-13-7-5-9-15(11-13)26-2)19(25)23(21-22)14-8-6-10-16(12-14)27-3/h5-12H,4H2,1-3H3,(H-,20,21,24,25)/p+1
InChIKeyXGOLQTMEQWVYCC-UHFFFAOYSA-O
MW369.40 g/mol
LogP1.74
Rot. Bonds6

About 3-ethyl-N,1-bis(3-methoxyphenyl)-5-oxo-2H-triazol-3-ium-4-carboxamide

3-ethyl-N,1-bis(3-methoxyphenyl)-5-oxo-2H-triazol-3-ium-4-carboxamide (PubChem CID 4874556) has the molecular formula C19H21N4O4+ and a molecular weight of 369.40 g/mol. Its IUPAC name is 3-ethyl-N,1-bis(3-methoxyphenyl)-5-oxo-2H-triazol-3-ium-4-carboxamide.

Molecular Properties

Compound Name3-ethyl-N,1-bis(3-methoxyphenyl)-5-oxo-2H-triazol-3-ium-4-carboxamide
PubChem CID4874556
Molecular FormulaC19H21N4O4+
Molecular Weight369.40 g/mol
Exact Mass369.16
IUPAC Name3-ethyl-N,1-bis(3-methoxyphenyl)-5-oxo-2H-triazol-3-ium-4-carboxamide
SMILESCC[n+]1[nH]n(-c2cccc(OC)c2)c(=O)c1C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C19H20N4O4/c1-4-22-17(18(24)20-13-7-5-9-15(11-13)26-2)19(25)23(21-22)14-8-6-10-16(12-14)27-3/h5-12H,4H2,1-3H3,(H-,20,21,24,25)/p+1
InChIKeyXGOLQTMEQWVYCC-UHFFFAOYSA-O
XLogP1.74
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 112513876
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CID 79809500
methane;N-(3-methoxyphenyl)acetamide
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2-(2,5-dimethylpyrrol-1-yl)-N-(3-methoxyphenyl)acetamide
CID 21383169
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CID 760215
5-ethyl-N-(3-methoxyphenyl)-1-phenyltriazole-4-carboxamide
CID 15944215
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CID 118963780
4-acetyl-N-(3-methoxyphenyl)benzamide
CID 16640996
N-(3-ethylphenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
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CID 109057463

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N,1-bis(3-methoxyphenyl)-5-oxo-2H-triazol-3-ium-4-carboxamide?
The IUPAC name of 3-ethyl-N,1-bis(3-methoxyphenyl)-5-oxo-2H-triazol-3-ium-4-carboxamide (CID 4874556) is 3-ethyl-N,1-bis(3-methoxyphenyl)-5-oxo-2H-triazol-3-ium-4-carboxamide.
What is the SMILES notation for 3-ethyl-N,1-bis(3-methoxyphenyl)-5-oxo-2H-triazol-3-ium-4-carboxamide?
The canonical SMILES for 3-ethyl-N,1-bis(3-methoxyphenyl)-5-oxo-2H-triazol-3-ium-4-carboxamide is CC[n+]1[nH]n(-c2cccc(OC)c2)c(=O)c1C(=O)Nc1cccc(OC)c1.
What is the InChIKey of 3-ethyl-N,1-bis(3-methoxyphenyl)-5-oxo-2H-triazol-3-ium-4-carboxamide?
The InChIKey is XGOLQTMEQWVYCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N4O4/c1-4-22-17(18(24)20-13-7-5-9-15(11-13)26-2)19(25)23(21-22)14-8-6-10-16(12-14)27-3/h5-12H,4H2,1-3H3,(H-,20,21,24,25)/p+1.
What are the key properties of 3-ethyl-N,1-bis(3-methoxyphenyl)-5-oxo-2H-triazol-3-ium-4-carboxamide?
3-ethyl-N,1-bis(3-methoxyphenyl)-5-oxo-2H-triazol-3-ium-4-carboxamide has a molecular weight of 369.40 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N,1-bis(3-methoxyphenyl)-5-oxo-2H-triazol-3-ium-4-carboxamide is sourced from PubChem (CID 4874556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).