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

C11H12ClN5O — CID 21422752

IUPAC4-amino-6-[(4-chlorophenyl)methyl]-3-(methylamino)-1,2,4-triazin-5-one
SMILESCNc1nnc(Cc2ccc(Cl)cc2)c(=O)n1N
InChIInChI=1S/C11H12ClN5O/c1-14-11-16-15-9(10(18)17(11)13)6-7-2-4-8(12)5-3-7/h2-5H,6,13H2,1H3,(H,14,16)
InChIKeyHUZAMEYNMQSKPZ-UHFFFAOYSA-N
MW265.70 g/mol
LogP0.64
Rot. Bonds3

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

4-amino-6-[(4-chlorophenyl)methyl]-3-(methylamino)-1,2,4-triazin-5-one (PubChem CID 21422752) has the molecular formula C11H12ClN5O and a molecular weight of 265.70 g/mol. Its IUPAC name is 4-amino-6-[(4-chlorophenyl)methyl]-3-(methylamino)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-[(4-chlorophenyl)methyl]-3-(methylamino)-1,2,4-triazin-5-one
PubChem CID21422752
Molecular FormulaC11H12ClN5O
Molecular Weight265.70 g/mol
Exact Mass265.07
IUPAC Name4-amino-6-[(4-chlorophenyl)methyl]-3-(methylamino)-1,2,4-triazin-5-one
SMILESCNc1nnc(Cc2ccc(Cl)cc2)c(=O)n1N
InChIInChI=1S/C11H12ClN5O/c1-14-11-16-15-9(10(18)17(11)13)6-7-2-4-8(12)5-3-7/h2-5H,6,13H2,1H3,(H,14,16)
InChIKeyHUZAMEYNMQSKPZ-UHFFFAOYSA-N
XLogP0.64
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(butylamino)-6-[(4-chlorophenyl)methyl]-2H-1,2,4-triazin-5-one
CID 135652277
6-(4-Chlorobenzyl)-3-[(3-methoxypropyl)amino]-1,2,4-triazin-5-ol
CID 135651868
6-(4-Chlorobenzyl)-3-[(2-hydroxyethyl)amino]-1,2,4-triazin-5-ol
CID 135651901
6-(4-Chlorobenzyl)-3-[(2-methoxyethyl)amino]-1,2,4-triazin-5-ol
CID 135651869
3,4-Diamino-6-(2-phenylethyl)-4,5-dihydro-1,2,4-triazin-5-one
CID 4962893
6-(4-chlorobenzyl)-4-amino-3-mercapto-1,2,4-triazin-5(4H)-one
CID 10492168
3-[2-(4-chlorophenyl)ethylamino]-6-methyl-4H-1,2,4-triazin-5-one
CID 136363179
3-[2-(4-chlorophenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136683774
3-((4-chlorobenzyl)amino)-6-methyl-1,2,4-triazin-5(4H)-one
CID 135454566
6-(4-chlorobenzyl)-3-(morpholin-4-ylamino)-1,2,4-triazin-5(4H)-one
CID 135634753
6-(4-chlorobenzyl)-3-(cyclohexylamino)-1,2,4-triazin-5(4H)-one
CID 135656413
3-(4-Chlorophenyl)-1,2,3,4-tetrahydro-1,7-dimethyl-6H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6-one
CID 602331

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(4-chlorophenyl)methyl]-3-(methylamino)-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-[(4-chlorophenyl)methyl]-3-(methylamino)-1,2,4-triazin-5-one (CID 21422752) is 4-amino-6-[(4-chlorophenyl)methyl]-3-(methylamino)-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-[(4-chlorophenyl)methyl]-3-(methylamino)-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-[(4-chlorophenyl)methyl]-3-(methylamino)-1,2,4-triazin-5-one is CNc1nnc(Cc2ccc(Cl)cc2)c(=O)n1N.
What is the InChIKey of 4-amino-6-[(4-chlorophenyl)methyl]-3-(methylamino)-1,2,4-triazin-5-one?
The InChIKey is HUZAMEYNMQSKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O/c1-14-11-16-15-9(10(18)17(11)13)6-7-2-4-8(12)5-3-7/h2-5H,6,13H2,1H3,(H,14,16).
What are the key properties of 4-amino-6-[(4-chlorophenyl)methyl]-3-(methylamino)-1,2,4-triazin-5-one?
4-amino-6-[(4-chlorophenyl)methyl]-3-(methylamino)-1,2,4-triazin-5-one has a molecular weight of 265.70 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(4-chlorophenyl)methyl]-3-(methylamino)-1,2,4-triazin-5-one is sourced from PubChem (CID 21422752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).