5-amino-1-[(3,4,5-trichlorophenyl)methyl]triazole-4-carboxamide

C10H8Cl3N5O — CID 23036233

IUPAC5-amino-1-[(3,4,5-trichlorophenyl)methyl]triazole-4-carboxamide
SMILESNC(=O)c1nnn(Cc2cc(Cl)c(Cl)c(Cl)c2)c1N
InChIInChI=1S/C10H8Cl3N5O/c11-5-1-4(2-6(12)7(5)13)3-18-9(14)8(10(15)19)16-17-18/h1-2H,3,14H2,(H2,15,19)
InChIKeyAQEQJTZWOYUESW-UHFFFAOYSA-N
MW320.57 g/mol
LogP1.97
Rot. Bonds3

About 5-amino-1-[(3,4,5-trichlorophenyl)methyl]triazole-4-carboxamide

5-amino-1-[(3,4,5-trichlorophenyl)methyl]triazole-4-carboxamide (PubChem CID 23036233) has the molecular formula C10H8Cl3N5O and a molecular weight of 320.57 g/mol. Its IUPAC name is 5-amino-1-[(3,4,5-trichlorophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(3,4,5-trichlorophenyl)methyl]triazole-4-carboxamide
PubChem CID23036233
Molecular FormulaC10H8Cl3N5O
Molecular Weight320.57 g/mol
Exact Mass318.98
IUPAC Name5-amino-1-[(3,4,5-trichlorophenyl)methyl]triazole-4-carboxamide
SMILESNC(=O)c1nnn(Cc2cc(Cl)c(Cl)c(Cl)c2)c1N
InChIInChI=1S/C10H8Cl3N5O/c11-5-1-4(2-6(12)7(5)13)3-18-9(14)8(10(15)19)16-17-18/h1-2H,3,14H2,(H2,15,19)
InChIKeyAQEQJTZWOYUESW-UHFFFAOYSA-N
XLogP1.97
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.57
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(3,4,5-trichlorophenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(3,4,5-trichlorophenyl)methyl]triazole-4-carboxamide (CID 23036233) is 5-amino-1-[(3,4,5-trichlorophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(3,4,5-trichlorophenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(3,4,5-trichlorophenyl)methyl]triazole-4-carboxamide is NC(=O)c1nnn(Cc2cc(Cl)c(Cl)c(Cl)c2)c1N.
What is the InChIKey of 5-amino-1-[(3,4,5-trichlorophenyl)methyl]triazole-4-carboxamide?
The InChIKey is AQEQJTZWOYUESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3N5O/c11-5-1-4(2-6(12)7(5)13)3-18-9(14)8(10(15)19)16-17-18/h1-2H,3,14H2,(H2,15,19).
What are the key properties of 5-amino-1-[(3,4,5-trichlorophenyl)methyl]triazole-4-carboxamide?
5-amino-1-[(3,4,5-trichlorophenyl)methyl]triazole-4-carboxamide has a molecular weight of 320.57 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(3,4,5-trichlorophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 23036233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).