6-[(4-methoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one

C12H13N3O2S — CID 135402066

IUPAC6-[(4-methoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(SC)[nH]c2=O)cc1
InChIInChI=1S/C12H13N3O2S/c1-17-9-5-3-8(4-6-9)7-10-11(16)13-12(18-2)15-14-10/h3-6H,7H2,1-2H3,(H,13,15,16)
InChIKeyVWXDPVPPRAPZAK-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.49
Rot. Bonds4

About 6-[(4-methoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one

6-[(4-methoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135402066) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135402066
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name6-[(4-methoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(SC)[nH]c2=O)cc1
InChIInChI=1S/C12H13N3O2S/c1-17-9-5-3-8(4-6-9)7-10-11(16)13-12(18-2)15-14-10/h3-6H,7H2,1-2H3,(H,13,15,16)
InChIKeyVWXDPVPPRAPZAK-UHFFFAOYSA-N
XLogP1.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 2563151
2-Methylsulfanyl-5-(4-propoxy-benzyl)-pyrimidine-4,6-diol
CID 2865016
6-(3,4-dimethoxybenzyl)-3-(methylsulfanyl)-1,2,4-triazin-5(2H)-one
CID 135435896
2-Imino-5-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 2841514
5-(4-Ethoxy-benzyl)-2-methylsulfanyl-pyrimidine-4,6-diol
CID 809598
Cambridge id 5989818
CID 824924
2-(4-methoxyphenyl)-N-(5-methyl-4-oxo-4,5-dihydro-1,3-thiazol-2-yl)acetamide
CID 2904606
2-Imino-5-(4-methoxybenzyl)thiazolidin-4-one
CID 137319892
3-(cyclopentylamino)-6-(4-methoxybenzyl)-1,2,4-triazin-5(4H)-one
CID 135561122
4-amino-3-((4-fluorobenzyl)thio)-6-(4-methoxybenzyl)-1,2,4-triazin-5(4H)-one
CID 7590577
5-(4-Fluorobenzyl)-1,3-thiazolidine-2,4-dione 2-{[1-(4-methoxyphenyl)ethylidene]hydrazone}
CID 135473250
3-methylsulfanyl-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one
CID 136863359

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-methoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one (CID 135402066) is 6-[(4-methoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-methoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-methoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(SC)[nH]c2=O)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is VWXDPVPPRAPZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-17-9-5-3-8(4-6-9)7-10-11(16)13-12(18-2)15-14-10/h3-6H,7H2,1-2H3,(H,13,15,16).
What are the key properties of 6-[(4-methoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
6-[(4-methoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 263.32 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135402066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).