6-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5(2H,4H)-dithione

C11H11N3OS2 — CID 13977787

IUPAC6-[(4-methoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dithione
SMILESCOC1=CC=C(C=C1)CC2=NNC(=S)NC2=S
InChIInChI=1S/C11H11N3OS2/c1-15-8-4-2-7(3-5-8)6-9-10(16)12-11(17)14-13-9/h2-5H,6H2,1H3,(H2,12,14,16,17)
InChIKeyDLNZPTRAPJQNLR-UHFFFAOYSA-N
MW265.40 g/mol
LogP1.80
Rot. Bonds3

About 6-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5(2H,4H)-dithione

6-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5(2H,4H)-dithione (PubChem CID 13977787) has the molecular formula C11H11N3OS2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dithione.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5(2H,4H)-dithione
PubChem CID13977787
Molecular FormulaC11H11N3OS2
Molecular Weight265.40 g/mol
Exact Mass265.03
IUPAC Name6-[(4-methoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dithione
SMILESCOC1=CC=C(C=C1)CC2=NNC(=S)NC2=S
InChIInChI=1S/C11H11N3OS2/c1-15-8-4-2-7(3-5-8)6-9-10(16)12-11(17)14-13-9/h2-5H,6H2,1H3,(H2,12,14,16,17)
InChIKeyDLNZPTRAPJQNLR-UHFFFAOYSA-N
XLogP1.80
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity349

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Sri-224
CID 9561005
4-amino-5-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazole-3-thiol
CID 823320
1-[1-[4-(Difluoromethoxy)phenyl]propylideneamino]-3-isopropyl-thiourea
CID 5978123
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 9584576
1-ethyl-3-[(E)-1-(3-methoxyphenyl)ethylideneamino]thiourea
CID 9682237
4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 823322
4-amino-3-[(4-butoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 5197642
4'-Methoxyacetophenone, thiosemicarbazone
CID 5354108
1-[1-(4-Methoxyphenyl)ethylideneamino]-3-phenethyl-thiourea
CID 6247270
1-(1-(4-Methoxyphenyl)propan-2-ylidene)thiosemicarbazide
CID 6393074
1-(2-methoxyethyl)-3-[(E)-1-(4-methoxyphenyl)ethylideneamino]thiourea
CID 9627256
1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-prop-2-enylthiourea
CID 9680855

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5(2H,4H)-dithione?
The IUPAC name of 6-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5(2H,4H)-dithione (CID 13977787) is 6-[(4-methoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dithione.
What is the SMILES notation for 6-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5(2H,4H)-dithione?
The canonical SMILES for 6-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5(2H,4H)-dithione is COC1=CC=C(C=C1)CC2=NNC(=S)NC2=S.
What is the InChIKey of 6-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5(2H,4H)-dithione?
The InChIKey is DLNZPTRAPJQNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS2/c1-15-8-4-2-7(3-5-8)6-9-10(16)12-11(17)14-13-9/h2-5H,6H2,1H3,(H2,12,14,16,17).
What are the key properties of 6-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5(2H,4H)-dithione?
6-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5(2H,4H)-dithione has a molecular weight of 265.40 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5(2H,4H)-dithione is sourced from PubChem (CID 13977787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).