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

C13H16ClN5O — CID 21422699

IUPAC4-amino-3-[(3-chlorophenyl)methylamino]-6-propan-2-yl-1,2,4-triazin-5-one
SMILESCC(C)c1nnc(NCc2cccc(Cl)c2)n(N)c1=O
InChIInChI=1S/C13H16ClN5O/c1-8(2)11-12(20)19(15)13(18-17-11)16-7-9-4-3-5-10(14)6-9/h3-6,8H,7,15H2,1-2H3,(H,16,18)
InChIKeyZKKNMGRZRDIIBH-UHFFFAOYSA-N
MW293.76 g/mol
LogP1.74
Rot. Bonds4

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

4-amino-3-[(3-chlorophenyl)methylamino]-6-propan-2-yl-1,2,4-triazin-5-one (PubChem CID 21422699) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is 4-amino-3-[(3-chlorophenyl)methylamino]-6-propan-2-yl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-[(3-chlorophenyl)methylamino]-6-propan-2-yl-1,2,4-triazin-5-one
PubChem CID21422699
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC Name4-amino-3-[(3-chlorophenyl)methylamino]-6-propan-2-yl-1,2,4-triazin-5-one
SMILESCC(C)c1nnc(NCc2cccc(Cl)c2)n(N)c1=O
InChIInChI=1S/C13H16ClN5O/c1-8(2)11-12(20)19(15)13(18-17-11)16-7-9-4-3-5-10(14)6-9/h3-6,8H,7,15H2,1-2H3,(H,16,18)
InChIKeyZKKNMGRZRDIIBH-UHFFFAOYSA-N
XLogP1.74
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(3-chlorophenyl)methylamino]-6-propan-2-yl-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-[(3-chlorophenyl)methylamino]-6-propan-2-yl-1,2,4-triazin-5-one (CID 21422699) is 4-amino-3-[(3-chlorophenyl)methylamino]-6-propan-2-yl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-[(3-chlorophenyl)methylamino]-6-propan-2-yl-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-[(3-chlorophenyl)methylamino]-6-propan-2-yl-1,2,4-triazin-5-one is CC(C)c1nnc(NCc2cccc(Cl)c2)n(N)c1=O.
What is the InChIKey of 4-amino-3-[(3-chlorophenyl)methylamino]-6-propan-2-yl-1,2,4-triazin-5-one?
The InChIKey is ZKKNMGRZRDIIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O/c1-8(2)11-12(20)19(15)13(18-17-11)16-7-9-4-3-5-10(14)6-9/h3-6,8H,7,15H2,1-2H3,(H,16,18).
What are the key properties of 4-amino-3-[(3-chlorophenyl)methylamino]-6-propan-2-yl-1,2,4-triazin-5-one?
4-amino-3-[(3-chlorophenyl)methylamino]-6-propan-2-yl-1,2,4-triazin-5-one has a molecular weight of 293.76 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(3-chlorophenyl)methylamino]-6-propan-2-yl-1,2,4-triazin-5-one is sourced from PubChem (CID 21422699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).