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

C17H17N5O2 — CID 82569643

IUPAC4-amino-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESCOc1ccccc1-c1n[nH]c(CNC(=O)c2ccc(N)cc2)n1
InChIInChI=1S/C17H17N5O2/c1-24-14-5-3-2-4-13(14)16-20-15(21-22-16)10-19-17(23)11-6-8-12(18)9-7-11/h2-9H,10,18H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyZCNOGCQZYVQBDT-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.99
Rot. Bonds5

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

4-amino-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (PubChem CID 82569643) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 4-amino-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
PubChem CID82569643
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name4-amino-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESCOc1ccccc1-c1n[nH]c(CNC(=O)c2ccc(N)cc2)n1
InChIInChI=1S/C17H17N5O2/c1-24-14-5-3-2-4-13(14)16-20-15(21-22-16)10-19-17(23)11-6-8-12(18)9-7-11/h2-9H,10,18H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyZCNOGCQZYVQBDT-UHFFFAOYSA-N
XLogP1.99
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[[3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569660
4-amino-N-[[3-(2-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569669
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
2-(difluoromethoxy)-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 156574608
4-amino-N-[[3-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569650
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
(E,2E)-3-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[(methylideneamino)methylidene]pent-3-enamide
CID 166651953
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
difluoromethyl (E)-N-ethenyl-2-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]but-2-enimidate
CID 166651909
[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;methane;2-(trifluoromethoxy)benzoic acid;hydrochloride
CID 159899199

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The IUPAC name of 4-amino-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (CID 82569643) is 4-amino-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.
What is the SMILES notation for 4-amino-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The canonical SMILES for 4-amino-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is COc1ccccc1-c1n[nH]c(CNC(=O)c2ccc(N)cc2)n1.
What is the InChIKey of 4-amino-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The InChIKey is ZCNOGCQZYVQBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-24-14-5-3-2-4-13(14)16-20-15(21-22-16)10-19-17(23)11-6-8-12(18)9-7-11/h2-9H,10,18H2,1H3,(H,19,23)(H,20,21,22).
What are the key properties of 4-amino-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
4-amino-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide has a molecular weight of 323.36 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is sourced from PubChem (CID 82569643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).