4-amino-N-[[3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide

C18H19N5O3 — CID 82569660

IUPAC4-amino-N-[[3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESCOc1cccc(OC)c1-c1n[nH]c(CNC(=O)c2ccc(N)cc2)n1
InChIInChI=1S/C18H19N5O3/c1-25-13-4-3-5-14(26-2)16(13)17-21-15(22-23-17)10-20-18(24)11-6-8-12(19)9-7-11/h3-9H,10,19H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyBJFGPHSTDSADOQ-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.00
Rot. Bonds6

About 4-amino-N-[[3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide

4-amino-N-[[3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (PubChem CID 82569660) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 4-amino-N-[[3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[[3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
PubChem CID82569660
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name4-amino-N-[[3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESCOc1cccc(OC)c1-c1n[nH]c(CNC(=O)c2ccc(N)cc2)n1
InChIInChI=1S/C18H19N5O3/c1-25-13-4-3-5-14(26-2)16(13)17-21-15(22-23-17)10-20-18(24)11-6-8-12(19)9-7-11/h3-9H,10,19H2,1-2H3,(H,20,24)(H,21,22,23)
InChIKeyBJFGPHSTDSADOQ-UHFFFAOYSA-N
XLogP2.00
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.00
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

4-amino-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569643
4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569636
4-amino-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 82569633
4-amino-N-[[3-(2-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569669
4-amino-N-[[3-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569650
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
4-amino-N-[[3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82568852
4-amino-N-[[3-(2-phenoxyethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82568875
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 56524427
2-(difluoromethoxy)-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 156574608
3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide
CID 56523615
5-ethyl-3-(2-fluoro-6-methoxyphenyl)-1H-1,2,4-triazole
CID 65432102

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The IUPAC name of 4-amino-N-[[3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (CID 82569660) is 4-amino-N-[[3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.
What is the SMILES notation for 4-amino-N-[[3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The canonical SMILES for 4-amino-N-[[3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is COc1cccc(OC)c1-c1n[nH]c(CNC(=O)c2ccc(N)cc2)n1.
What is the InChIKey of 4-amino-N-[[3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The InChIKey is BJFGPHSTDSADOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-25-13-4-3-5-14(26-2)16(13)17-21-15(22-23-17)10-20-18(24)11-6-8-12(19)9-7-11/h3-9H,10,19H2,1-2H3,(H,20,24)(H,21,22,23).
What are the key properties of 4-amino-N-[[3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
4-amino-N-[[3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide has a molecular weight of 353.38 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is sourced from PubChem (CID 82569660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).