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

C19H20ClN5OS — CID 35755268

IUPAC4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one
SMILESCC(C)c1ccc(Nc2nnc(SCc3ccccc3Cl)n(N)c2=O)cc1
InChIInChI=1S/C19H20ClN5OS/c1-12(2)13-7-9-15(10-8-13)22-17-18(26)25(21)19(24-23-17)27-11-14-5-3-4-6-16(14)20/h3-10,12H,11,21H2,1-2H3,(H,22,23)
InChIKeyBLAADMZKSQLGDA-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.16
Rot. Bonds6

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

4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one (PubChem CID 35755268) has the molecular formula C19H20ClN5OS and a molecular weight of 401.92 g/mol. Its IUPAC name is 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one
PubChem CID35755268
Molecular FormulaC19H20ClN5OS
Molecular Weight401.92 g/mol
Exact Mass401.11
IUPAC Name4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one
SMILESCC(C)c1ccc(Nc2nnc(SCc3ccccc3Cl)n(N)c2=O)cc1
InChIInChI=1S/C19H20ClN5OS/c1-12(2)13-7-9-15(10-8-13)22-17-18(26)25(21)19(24-23-17)27-11-14-5-3-4-6-16(14)20/h3-10,12H,11,21H2,1-2H3,(H,22,23)
InChIKeyBLAADMZKSQLGDA-UHFFFAOYSA-N
XLogP4.16
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one (CID 35755268) is 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one is CC(C)c1ccc(Nc2nnc(SCc3ccccc3Cl)n(N)c2=O)cc1.
What is the InChIKey of 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one?
The InChIKey is BLAADMZKSQLGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5OS/c1-12(2)13-7-9-15(10-8-13)22-17-18(26)25(21)19(24-23-17)27-11-14-5-3-4-6-16(14)20/h3-10,12H,11,21H2,1-2H3,(H,22,23).
What are the key properties of 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one?
4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one has a molecular weight of 401.92 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one is sourced from PubChem (CID 35755268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).