4-amino-3-benzylsulfanyl-6-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-one

C18H19N5O2S — CID 35755278

IUPAC4-amino-3-benzylsulfanyl-6-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-one
SMILESCOc1ccc(C)cc1Nc1nnc(SCc2ccccc2)n(N)c1=O
InChIInChI=1S/C18H19N5O2S/c1-12-8-9-15(25-2)14(10-12)20-16-17(24)23(19)18(22-21-16)26-11-13-6-4-3-5-7-13/h3-10H,11,19H2,1-2H3,(H,20,21)
InChIKeyNKYPANKPMBDGTB-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.71
Rot. Bonds6

About 4-amino-3-benzylsulfanyl-6-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-one

4-amino-3-benzylsulfanyl-6-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-one (PubChem CID 35755278) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 4-amino-3-benzylsulfanyl-6-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-benzylsulfanyl-6-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-one
PubChem CID35755278
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name4-amino-3-benzylsulfanyl-6-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-one
SMILESCOc1ccc(C)cc1Nc1nnc(SCc2ccccc2)n(N)c1=O
InChIInChI=1S/C18H19N5O2S/c1-12-8-9-15(25-2)14(10-12)20-16-17(24)23(19)18(22-21-16)26-11-13-6-4-3-5-7-13/h3-10H,11,19H2,1-2H3,(H,20,21)
InChIKeyNKYPANKPMBDGTB-UHFFFAOYSA-N
XLogP2.71
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-3-benzylsulfanyl-6-(3-methylanilino)-1,2,4-triazin-5-one
CID 35755229
4-amino-3-benzylsulfanyl-6-(4-methoxyanilino)-1,2,4-triazin-5-one
CID 35755183
4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(2,4,6-trimethylanilino)-1,2,4-triazin-5-one
CID 35755304
4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-(2-methoxyanilino)-1,2,4-triazin-5-one
CID 35755357
4-amino-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-6-(3-methoxyanilino)-1,2,4-triazin-5-one
CID 35755326
4-amino-6-(2,3-dimethylanilino)-3-[(2-methoxyphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35755445
6-(4-acetylanilino)-4-amino-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 35755460
3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-6-(4-methylanilino)-1,2,4-triazin-5-one
CID 35755856
5-benzylsulfanyl-3-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17048642
2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 1287791
2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 1021868
6-(3,4-dimethoxyanilino)-3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazin-5-one
CID 35755863

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-benzylsulfanyl-6-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-benzylsulfanyl-6-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-one (CID 35755278) is 4-amino-3-benzylsulfanyl-6-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-benzylsulfanyl-6-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-benzylsulfanyl-6-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-one is COc1ccc(C)cc1Nc1nnc(SCc2ccccc2)n(N)c1=O.
What is the InChIKey of 4-amino-3-benzylsulfanyl-6-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-one?
The InChIKey is NKYPANKPMBDGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-12-8-9-15(25-2)14(10-12)20-16-17(24)23(19)18(22-21-16)26-11-13-6-4-3-5-7-13/h3-10H,11,19H2,1-2H3,(H,20,21).
What are the key properties of 4-amino-3-benzylsulfanyl-6-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-one?
4-amino-3-benzylsulfanyl-6-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-one has a molecular weight of 369.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-benzylsulfanyl-6-(2-methoxy-5-methylanilino)-1,2,4-triazin-5-one is sourced from PubChem (CID 35755278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).