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

C12H15N5O3 — CID 61118251

IUPAC2-amino-4,5-dimethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCOc1cc(N)c(C(=O)NCc2ncn[nH]2)cc1OC
InChIInChI=1S/C12H15N5O3/c1-19-9-3-7(8(13)4-10(9)20-2)12(18)14-5-11-15-6-16-17-11/h3-4,6H,5,13H2,1-2H3,(H,14,18)(H,15,16,17)
InChIKeyRSAHNJJKSJQFBY-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.33
Rot. Bonds5

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

2-amino-4,5-dimethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 61118251) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-amino-4,5-dimethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name2-amino-4,5-dimethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
PubChem CID61118251
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name2-amino-4,5-dimethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCOc1cc(N)c(C(=O)NCc2ncn[nH]2)cc1OC
InChIInChI=1S/C12H15N5O3/c1-19-9-3-7(8(13)4-10(9)20-2)12(18)14-5-11-15-6-16-17-11/h3-4,6H,5,13H2,1-2H3,(H,14,18)(H,15,16,17)
InChIKeyRSAHNJJKSJQFBY-UHFFFAOYSA-N
XLogP0.33
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 79719718
4-ethoxy-3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 60982282
2-amino-4,5-dimethoxy-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 61139995
5-amino-2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 61117794
2-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 113227599
2-(3-methoxy-4-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54885247
5-[(2-methoxy-4-methylphenoxy)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,2-oxazole-3-carboxamide
CID 56760139
2-methoxy-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 81414361
3-amino-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrazole-5-carboxamide
CID 64525878
3-amino-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 115549169
3,5-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 54883677
5-hydrazinyl-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64525183

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dimethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The IUPAC name of 2-amino-4,5-dimethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (CID 61118251) is 2-amino-4,5-dimethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.
What is the SMILES notation for 2-amino-4,5-dimethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The canonical SMILES for 2-amino-4,5-dimethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is COc1cc(N)c(C(=O)NCc2ncn[nH]2)cc1OC.
What is the InChIKey of 2-amino-4,5-dimethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The InChIKey is RSAHNJJKSJQFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-19-9-3-7(8(13)4-10(9)20-2)12(18)14-5-11-15-6-16-17-11/h3-4,6H,5,13H2,1-2H3,(H,14,18)(H,15,16,17).
What are the key properties of 2-amino-4,5-dimethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
2-amino-4,5-dimethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 277.28 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dimethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 61118251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).