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

C17H16ClN5O2S — CID 35755357

IUPAC4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxyanilino)-1,2,4-triazin-5-one
SMILESCOc1ccccc1Nc1nnc(SCc2ccccc2Cl)n(N)c1=O
InChIInChI=1S/C17H16ClN5O2S/c1-25-14-9-5-4-8-13(14)20-15-16(24)23(19)17(22-21-15)26-10-11-6-2-3-7-12(11)18/h2-9H,10,19H2,1H3,(H,20,21)
InChIKeyAMBLCVRDPDCPNW-UHFFFAOYSA-N
MW389.87 g/mol
LogP3.05
Rot. Bonds6

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

4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxyanilino)-1,2,4-triazin-5-one (PubChem CID 35755357) has the molecular formula C17H16ClN5O2S and a molecular weight of 389.87 g/mol. Its IUPAC name is 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxyanilino)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxyanilino)-1,2,4-triazin-5-one
PubChem CID35755357
Molecular FormulaC17H16ClN5O2S
Molecular Weight389.87 g/mol
Exact Mass389.07
IUPAC Name4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxyanilino)-1,2,4-triazin-5-one
SMILESCOc1ccccc1Nc1nnc(SCc2ccccc2Cl)n(N)c1=O
InChIInChI=1S/C17H16ClN5O2S/c1-25-14-9-5-4-8-13(14)20-15-16(24)23(19)17(22-21-15)26-10-11-6-2-3-7-12(11)18/h2-9H,10,19H2,1H3,(H,20,21)
InChIKeyAMBLCVRDPDCPNW-UHFFFAOYSA-N
XLogP3.05
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.87
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-6-(2,3-dimethylanilino)-3-[(2-methoxyphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35755445
4-amino-6-(5-chloro-2-methylanilino)-3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35755243
4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one
CID 35755268
4-amino-3-benzylsulfanyl-6-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-one
CID 35755278
3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 7672143
4-amino-3-benzylsulfanyl-6-(4-methoxyanilino)-1,2,4-triazin-5-one
CID 35755183
4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(3-methoxyanilino)-1,2,4-triazin-5-one
CID 35755326
6-(2-chloroanilino)-4-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35755725
4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(2,4,6-trimethylanilino)-1,2,4-triazin-5-one
CID 35755304
2-[(2-chlorophenyl)methylsulfanyl]-3-methoxyquinazolin-4-one
CID 936945
3-[(2-chlorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 2473006
3-[(4-bromophenyl)methylsulfanyl]-6-(2-chloroanilino)-4-methyl-1,2,4-triazin-5-one
CID 35755489

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxyanilino)-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxyanilino)-1,2,4-triazin-5-one (CID 35755357) is 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxyanilino)-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxyanilino)-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxyanilino)-1,2,4-triazin-5-one is COc1ccccc1Nc1nnc(SCc2ccccc2Cl)n(N)c1=O.
What is the InChIKey of 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxyanilino)-1,2,4-triazin-5-one?
The InChIKey is AMBLCVRDPDCPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2S/c1-25-14-9-5-4-8-13(14)20-15-16(24)23(19)17(22-21-15)26-10-11-6-2-3-7-12(11)18/h2-9H,10,19H2,1H3,(H,20,21).
What are the key properties of 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxyanilino)-1,2,4-triazin-5-one?
4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxyanilino)-1,2,4-triazin-5-one has a molecular weight of 389.87 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxyanilino)-1,2,4-triazin-5-one is sourced from PubChem (CID 35755357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).