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

C12H13Cl2N5O — CID 107185298

IUPAC5-amino-2,3-dichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1nc(CN(C)C(=O)c2cc(N)cc(Cl)c2Cl)n[nH]1
InChIInChI=1S/C12H13Cl2N5O/c1-6-16-10(18-17-6)5-19(2)12(20)8-3-7(15)4-9(13)11(8)14/h3-4H,5,15H2,1-2H3,(H,16,17,18)
InChIKeyXQWQOSASWFLVNN-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.27
Rot. Bonds3

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

5-amino-2,3-dichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 107185298) has the molecular formula C12H13Cl2N5O and a molecular weight of 314.18 g/mol. Its IUPAC name is 5-amino-2,3-dichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name5-amino-2,3-dichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID107185298
Molecular FormulaC12H13Cl2N5O
Molecular Weight314.18 g/mol
Exact Mass313.05
IUPAC Name5-amino-2,3-dichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1nc(CN(C)C(=O)c2cc(N)cc(Cl)c2Cl)n[nH]1
InChIInChI=1S/C12H13Cl2N5O/c1-6-16-10(18-17-6)5-19(2)12(20)8-3-7(15)4-9(13)11(8)14/h3-4H,5,15H2,1-2H3,(H,16,17,18)
InChIKeyXQWQOSASWFLVNN-UHFFFAOYSA-N
XLogP2.27
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64511177
3,6-dichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridazine-4-carboxamide
CID 64512743
5-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-nitrobenzamide
CID 64517176
3-chloro-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 107097940
5-amino-2,3-dichloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 107185300
3-amino-5-bromo-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 107872823
3-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-5-carboxamide
CID 64525861
N,6-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-oxo-1H-pyridine-3-carboxamide
CID 103718200
2-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64518342
2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]benzoic acid
CID 64512373
4-amino-1-cyclopropyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxamide
CID 64512324
2-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridine-4-carboxamide
CID 64517177

Frequently Asked Questions

What is the IUPAC name of 5-amino-2,3-dichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 5-amino-2,3-dichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide (CID 107185298) is 5-amino-2,3-dichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 5-amino-2,3-dichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 5-amino-2,3-dichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide is Cc1nc(CN(C)C(=O)c2cc(N)cc(Cl)c2Cl)n[nH]1.
What is the InChIKey of 5-amino-2,3-dichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is XQWQOSASWFLVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N5O/c1-6-16-10(18-17-6)5-19(2)12(20)8-3-7(15)4-9(13)11(8)14/h3-4H,5,15H2,1-2H3,(H,16,17,18).
What are the key properties of 5-amino-2,3-dichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
5-amino-2,3-dichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 314.18 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,3-dichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 107185298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).