N-(2-amino-2-iminoethyl)-2-methylbenzamide;5-(2-methylphenyl)-1H-1,2,4-triazol-3-amine;hydrate

C19H25N7O2 — CID 159258450

IUPACN-(2-amino-2-iminoethyl)-2-methylbenzamide;5-(2-methylphenyl)-1H-1,2,4-triazol-3-amine;hydrate
SMILESCc1ccccc1-c1nc(N)n[nH]1.O.[H]/N=C(\N)CNC(=O)c1ccccc1C
InChIInChI=1S/C10H13N3O.C9H10N4.H2O/c1-7-4-2-3-5-8(7)10(14)13-6-9(11)12;1-6-4-2-3-5-7(6)8-11-9(10)13-12-8;/h2-5H,6H2,1H3,(H3,11,12)(H,13,14);2-5H,1H3,(H3,10,11,12,13);1H2
InChIKeyYNFUOCPXQLMNHJ-UHFFFAOYSA-N
MW383.46 g/mol
LogP1.20
Rot. Bonds4

About N-(2-amino-2-iminoethyl)-2-methylbenzamide;5-(2-methylphenyl)-1H-1,2,4-triazol-3-amine;hydrate

N-(2-amino-2-iminoethyl)-2-methylbenzamide;5-(2-methylphenyl)-1H-1,2,4-triazol-3-amine;hydrate (PubChem CID 159258450) has the molecular formula C19H25N7O2 and a molecular weight of 383.46 g/mol. Its IUPAC name is N-(2-amino-2-iminoethyl)-2-methylbenzamide;5-(2-methylphenyl)-1H-1,2,4-triazol-3-amine;hydrate.

Molecular Properties

Compound NameN-(2-amino-2-iminoethyl)-2-methylbenzamide;5-(2-methylphenyl)-1H-1,2,4-triazol-3-amine;hydrate
PubChem CID159258450
Molecular FormulaC19H25N7O2
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC NameN-(2-amino-2-iminoethyl)-2-methylbenzamide;5-(2-methylphenyl)-1H-1,2,4-triazol-3-amine;hydrate
SMILESCc1ccccc1-c1nc(N)n[nH]1.O.[H]/N=C(\N)CNC(=O)c1ccccc1C
InChIInChI=1S/C10H13N3O.C9H10N4.H2O/c1-7-4-2-3-5-8(7)10(14)13-6-9(11)12;1-6-4-2-3-5-7(6)8-11-9(10)13-12-8;/h2-5H,6H2,1H3,(H3,11,12)(H,13,14);2-5H,1H3,(H3,10,11,12,13);1H2
InChIKeyYNFUOCPXQLMNHJ-UHFFFAOYSA-N
XLogP1.20
TPSA178.06 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(2-methylphenyl)benzamide
CID 91782901
N-(hydroxymethyl)-2-methylbenzamide
CID 5234338
N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-methylbenzamide
CID 92660456
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 18289243
N-[(dimethylamino)methyl]-2-methylbenzamide
CID 67624413
2-methyl-N-[2-(2-methylanilino)-2-oxoethyl]benzamide
CID 21383192
N-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylbenzamide
CID 94280945
2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 18105664
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide
CID 104818159
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 46796053
N-[(4-aminophenyl)methyl]-2-methylbenzamide
CID 60892796
N-[(2S)-2,3-diamino-3-oxopropyl]-2-methylbenzamide
CID 58987558

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-iminoethyl)-2-methylbenzamide;5-(2-methylphenyl)-1H-1,2,4-triazol-3-amine;hydrate?
The IUPAC name of N-(2-amino-2-iminoethyl)-2-methylbenzamide;5-(2-methylphenyl)-1H-1,2,4-triazol-3-amine;hydrate (CID 159258450) is N-(2-amino-2-iminoethyl)-2-methylbenzamide;5-(2-methylphenyl)-1H-1,2,4-triazol-3-amine;hydrate.
What is the SMILES notation for N-(2-amino-2-iminoethyl)-2-methylbenzamide;5-(2-methylphenyl)-1H-1,2,4-triazol-3-amine;hydrate?
The canonical SMILES for N-(2-amino-2-iminoethyl)-2-methylbenzamide;5-(2-methylphenyl)-1H-1,2,4-triazol-3-amine;hydrate is Cc1ccccc1-c1nc(N)n[nH]1.O.[H]/N=C(\N)CNC(=O)c1ccccc1C.
What is the InChIKey of N-(2-amino-2-iminoethyl)-2-methylbenzamide;5-(2-methylphenyl)-1H-1,2,4-triazol-3-amine;hydrate?
The InChIKey is YNFUOCPXQLMNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O.C9H10N4.H2O/c1-7-4-2-3-5-8(7)10(14)13-6-9(11)12;1-6-4-2-3-5-7(6)8-11-9(10)13-12-8;/h2-5H,6H2,1H3,(H3,11,12)(H,13,14);2-5H,1H3,(H3,10,11,12,13);1H2.
What are the key properties of N-(2-amino-2-iminoethyl)-2-methylbenzamide;5-(2-methylphenyl)-1H-1,2,4-triazol-3-amine;hydrate?
N-(2-amino-2-iminoethyl)-2-methylbenzamide;5-(2-methylphenyl)-1H-1,2,4-triazol-3-amine;hydrate has a molecular weight of 383.46 g/mol, XLogP of 1.20, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-iminoethyl)-2-methylbenzamide;5-(2-methylphenyl)-1H-1,2,4-triazol-3-amine;hydrate is sourced from PubChem (CID 159258450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).