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

C12H14ClN5O — CID 80681439

IUPAC4-amino-2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCn1cnc(CCNC(=O)c2ccc(N)cc2Cl)n1
InChIInChI=1S/C12H14ClN5O/c1-18-7-16-11(17-18)4-5-15-12(19)9-3-2-8(14)6-10(9)13/h2-3,6-7H,4-5,14H2,1H3,(H,15,19)
InChIKeyOBSWJYKCCDHVFZ-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.02
Rot. Bonds4

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

4-amino-2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 80681439) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 4-amino-2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-amino-2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID80681439
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name4-amino-2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCn1cnc(CCNC(=O)c2ccc(N)cc2Cl)n1
InChIInChI=1S/C12H14ClN5O/c1-18-7-16-11(17-18)4-5-15-12(19)9-3-2-8(14)6-10(9)13/h2-3,6-7H,4-5,14H2,1H3,(H,15,19)
InChIKeyOBSWJYKCCDHVFZ-UHFFFAOYSA-N
XLogP1.02
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 ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-aminophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 80680888
2,4-dibromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 113345328
2-hydrazinyl-4-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 80685934
4-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 80680908
2-(5-amino-2-pyridinyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 107339282
2-hydrazinyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 80686371
4-amino-2-chloro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
CID 63831646
3-fluoro-2-hydrazinyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-4-carboxamide
CID 105388504
4-amino-2-chloro-N-[2-(4-hydroxyphenyl)ethyl]benzamide
CID 61237813
4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 80681128
methyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 107196358
4-amino-2-chloro-N-(3-hydroxypropyl)benzamide
CID 43167675

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 4-amino-2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (CID 80681439) is 4-amino-2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 4-amino-2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 4-amino-2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is Cn1cnc(CCNC(=O)c2ccc(N)cc2Cl)n1.
What is the InChIKey of 4-amino-2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is OBSWJYKCCDHVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O/c1-18-7-16-11(17-18)4-5-15-12(19)9-3-2-8(14)6-10(9)13/h2-3,6-7H,4-5,14H2,1H3,(H,15,19).
What are the key properties of 4-amino-2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
4-amino-2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 279.73 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 80681439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).