3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide

C12H14ClN5O — CID 102664407

IUPAC3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide
SMILESCn1cnnc1CNCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C12H14ClN5O/c1-18-7-16-17-11(18)6-15-5-9-3-2-8(12(14)19)4-10(9)13/h2-4,7,15H,5-6H2,1H3,(H2,14,19)
InChIKeyHYNTUEFXPWPCDL-UHFFFAOYSA-N
MW279.73 g/mol
LogP0.86
Rot. Bonds5

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

3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide (PubChem CID 102664407) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide
PubChem CID102664407
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide
SMILESCn1cnnc1CNCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C12H14ClN5O/c1-18-7-16-17-11(18)6-15-5-9-3-2-8(12(14)19)4-10(9)13/h2-4,7,15H,5-6H2,1H3,(H2,14,19)
InChIKeyHYNTUEFXPWPCDL-UHFFFAOYSA-N
XLogP0.86
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide
CID 55138482
3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
CID 102664408
3-chloro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzamide
CID 102664788
3-chloro-4-[(pentylamino)methyl]benzamide
CID 102663787
4-[(but-3-ynylamino)methyl]-3-chlorobenzamide
CID 102664571
3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide
CID 102664624
3-chloro-4-[(2-phenylpropylamino)methyl]benzamide
CID 102665041
3-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzamide
CID 106010810
3-chloro-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzamide
CID 102664162
1-(2-bromo-5-chlorophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 66159960
4-[(2-bromoprop-2-enylamino)methyl]-3-chlorobenzamide
CID 102665063
3-chloro-4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzamide
CID 102664463

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide?
The IUPAC name of 3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide (CID 102664407) is 3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide.
What is the SMILES notation for 3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide?
The canonical SMILES for 3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide is Cn1cnnc1CNCc1ccc(C(N)=O)cc1Cl.
What is the InChIKey of 3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide?
The InChIKey is HYNTUEFXPWPCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O/c1-18-7-16-17-11(18)6-15-5-9-3-2-8(12(14)19)4-10(9)13/h2-4,7,15H,5-6H2,1H3,(H2,14,19).
What are the key properties of 3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide?
3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide has a molecular weight of 279.73 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide is sourced from PubChem (CID 102664407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).