3-amino-5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide

C12H14ClN5O — CID 106301599

IUPAC3-amino-5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCCn1cnnc1CNC(=O)c1cc(N)cc(Cl)c1
InChIInChI=1S/C12H14ClN5O/c1-2-18-7-16-17-11(18)6-15-12(19)8-3-9(13)5-10(14)4-8/h3-5,7H,2,6,14H2,1H3,(H,15,19)
InChIKeyIMLRNVPJQHNBNI-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.46
Rot. Bonds4

About 3-amino-5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide

3-amino-5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 106301599) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 3-amino-5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID106301599
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name3-amino-5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCCn1cnnc1CNC(=O)c1cc(N)cc(Cl)c1
InChIInChI=1S/C12H14ClN5O/c1-2-18-7-16-17-11(18)6-15-12(19)8-3-9(13)5-10(14)4-8/h3-5,7H,2,6,14H2,1H3,(H,15,19)
InChIKeyIMLRNVPJQHNBNI-UHFFFAOYSA-N
XLogP1.46
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 3-amino-5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide (CID 106301599) is 3-amino-5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3-amino-5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 3-amino-5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide is CCn1cnnc1CNC(=O)c1cc(N)cc(Cl)c1.
What is the InChIKey of 3-amino-5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is IMLRNVPJQHNBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O/c1-2-18-7-16-17-11(18)6-15-12(19)8-3-9(13)5-10(14)4-8/h3-5,7H,2,6,14H2,1H3,(H,15,19).
What are the key properties of 3-amino-5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide?
3-amino-5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 279.73 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 106301599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).