4-[amino(benzyl)amino]-6-(3-chlorophenyl)-1-methyl-1,3,5-triazin-2-one

C17H16ClN5O — CID 70532843

IUPAC4-[amino(benzyl)amino]-6-(3-chlorophenyl)-1-methyl-1,3,5-triazin-2-one
SMILESCn1c(-c2cccc(Cl)c2)nc(N(N)Cc2ccccc2)nc1=O
InChIInChI=1S/C17H16ClN5O/c1-22-15(13-8-5-9-14(18)10-13)20-16(21-17(22)24)23(19)11-12-6-3-2-4-7-12/h2-10H,11,19H2,1H3
InChIKeyMSEYGMBFAKTRFE-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.38
Rot. Bonds4

About 4-[amino(benzyl)amino]-6-(3-chlorophenyl)-1-methyl-1,3,5-triazin-2-one

4-[amino(benzyl)amino]-6-(3-chlorophenyl)-1-methyl-1,3,5-triazin-2-one (PubChem CID 70532843) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 4-[amino(benzyl)amino]-6-(3-chlorophenyl)-1-methyl-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-[amino(benzyl)amino]-6-(3-chlorophenyl)-1-methyl-1,3,5-triazin-2-one
PubChem CID70532843
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name4-[amino(benzyl)amino]-6-(3-chlorophenyl)-1-methyl-1,3,5-triazin-2-one
SMILESCn1c(-c2cccc(Cl)c2)nc(N(N)Cc2ccccc2)nc1=O
InChIInChI=1S/C17H16ClN5O/c1-22-15(13-8-5-9-14(18)10-13)20-16(21-17(22)24)23(19)11-12-6-3-2-4-7-12/h2-10H,11,19H2,1H3
InChIKeyMSEYGMBFAKTRFE-UHFFFAOYSA-N
XLogP2.38
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[amino(benzyl)amino]-6-(3-chlorophenyl)-1-methyl-1,3,5-triazin-2-one?
The IUPAC name of 4-[amino(benzyl)amino]-6-(3-chlorophenyl)-1-methyl-1,3,5-triazin-2-one (CID 70532843) is 4-[amino(benzyl)amino]-6-(3-chlorophenyl)-1-methyl-1,3,5-triazin-2-one.
What is the SMILES notation for 4-[amino(benzyl)amino]-6-(3-chlorophenyl)-1-methyl-1,3,5-triazin-2-one?
The canonical SMILES for 4-[amino(benzyl)amino]-6-(3-chlorophenyl)-1-methyl-1,3,5-triazin-2-one is Cn1c(-c2cccc(Cl)c2)nc(N(N)Cc2ccccc2)nc1=O.
What is the InChIKey of 4-[amino(benzyl)amino]-6-(3-chlorophenyl)-1-methyl-1,3,5-triazin-2-one?
The InChIKey is MSEYGMBFAKTRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-22-15(13-8-5-9-14(18)10-13)20-16(21-17(22)24)23(19)11-12-6-3-2-4-7-12/h2-10H,11,19H2,1H3.
What are the key properties of 4-[amino(benzyl)amino]-6-(3-chlorophenyl)-1-methyl-1,3,5-triazin-2-one?
4-[amino(benzyl)amino]-6-(3-chlorophenyl)-1-methyl-1,3,5-triazin-2-one has a molecular weight of 341.80 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(benzyl)amino]-6-(3-chlorophenyl)-1-methyl-1,3,5-triazin-2-one is sourced from PubChem (CID 70532843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).