5-amino-2-(dimethylamino)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

C13H18N6O — CID 64512131

IUPAC5-amino-2-(dimethylamino)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCN(Cc1ncn[nH]1)C(=O)c1cc(N)ccc1N(C)C
InChIInChI=1S/C13H18N6O/c1-18(2)11-5-4-9(14)6-10(11)13(20)19(3)7-12-15-8-16-17-12/h4-6,8H,7,14H2,1-3H3,(H,15,16,17)
InChIKeySWMCLQDWMGDFSR-UHFFFAOYSA-N
MW274.33 g/mol
LogP0.73
Rot. Bonds4

About 5-amino-2-(dimethylamino)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

5-amino-2-(dimethylamino)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 64512131) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is 5-amino-2-(dimethylamino)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name5-amino-2-(dimethylamino)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
PubChem CID64512131
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name5-amino-2-(dimethylamino)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCN(Cc1ncn[nH]1)C(=O)c1cc(N)ccc1N(C)C
InChIInChI=1S/C13H18N6O/c1-18(2)11-5-4-9(14)6-10(11)13(20)19(3)7-12-15-8-16-17-12/h4-6,8H,7,14H2,1-3H3,(H,15,16,17)
InChIKeySWMCLQDWMGDFSR-UHFFFAOYSA-N
XLogP0.73
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2,3-dichloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 107185300
5-amino-2-fluoro-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 103296536
3-amino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)naphthalene-2-carboxamide
CID 64518259
2-hydroxy-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512827
2-amino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-4-carboxamide
CID 64518344
2-iodo-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64511840
5-chloro-2-hydrazinyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64519313
4-bromo-N,2,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 146086220
2,4,5-trifluoro-3-hydroxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512254
5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-(dimethylamino)-N-methylbenzamide
CID 61109086
2-(4-aminophenyl)-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 80556223
4-amino-1-ethyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2-carboxamide
CID 64512518

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(dimethylamino)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The IUPAC name of 5-amino-2-(dimethylamino)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (CID 64512131) is 5-amino-2-(dimethylamino)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.
What is the SMILES notation for 5-amino-2-(dimethylamino)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The canonical SMILES for 5-amino-2-(dimethylamino)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is CN(Cc1ncn[nH]1)C(=O)c1cc(N)ccc1N(C)C.
What is the InChIKey of 5-amino-2-(dimethylamino)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The InChIKey is SWMCLQDWMGDFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c1-18(2)11-5-4-9(14)6-10(11)13(20)19(3)7-12-15-8-16-17-12/h4-6,8H,7,14H2,1-3H3,(H,15,16,17).
What are the key properties of 5-amino-2-(dimethylamino)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
5-amino-2-(dimethylamino)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 274.33 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(dimethylamino)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 64512131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).