5,6-diphenyl-2H-1,2,4-triazine-3-thione;methane;3-methylidene-5,6-diphenyl-2H-1,2,4-triazine

C32H28N6S — CID 159301160

IUPAC5,6-diphenyl-2H-1,2,4-triazine-3-thione;methane;3-methylidene-5,6-diphenyl-2H-1,2,4-triazine
SMILESC.C=C1N=C(c2ccccc2)C(c2ccccc2)=NN1.S=c1nc(-c2ccccc2)c(-c2ccccc2)n[nH]1
InChIInChI=1S/C16H13N3.C15H11N3S.CH4/c1-12-17-15(13-8-4-2-5-9-13)16(19-18-12)14-10-6-3-7-11-14;19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12;/h2-11,18H,1H2;1-10H,(H,16,18,19);1H4
InChIKeyLBIWIFRCTCFBFS-UHFFFAOYSA-N
MW528.69 g/mol
LogP7.46
Rot. Bonds4

About 5,6-diphenyl-2H-1,2,4-triazine-3-thione;methane;3-methylidene-5,6-diphenyl-2H-1,2,4-triazine

5,6-diphenyl-2H-1,2,4-triazine-3-thione;methane;3-methylidene-5,6-diphenyl-2H-1,2,4-triazine (PubChem CID 159301160) has the molecular formula C32H28N6S and a molecular weight of 528.69 g/mol. Its IUPAC name is 5,6-diphenyl-2H-1,2,4-triazine-3-thione;methane;3-methylidene-5,6-diphenyl-2H-1,2,4-triazine.

Molecular Properties

Compound Name5,6-diphenyl-2H-1,2,4-triazine-3-thione;methane;3-methylidene-5,6-diphenyl-2H-1,2,4-triazine
PubChem CID159301160
Molecular FormulaC32H28N6S
Molecular Weight528.69 g/mol
Exact Mass528.21
IUPAC Name5,6-diphenyl-2H-1,2,4-triazine-3-thione;methane;3-methylidene-5,6-diphenyl-2H-1,2,4-triazine
SMILESC.C=C1N=C(c2ccccc2)C(c2ccccc2)=NN1.S=c1nc(-c2ccccc2)c(-c2ccccc2)n[nH]1
InChIInChI=1S/C16H13N3.C15H11N3S.CH4/c1-12-17-15(13-8-4-2-5-9-13)16(19-18-12)14-10-6-3-7-11-14;19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12;/h2-11,18H,1H2;1-10H,(H,16,18,19);1H4
InChIKeyLBIWIFRCTCFBFS-UHFFFAOYSA-N
XLogP7.46
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,6-diphenyl-2H-1,2,4-triazine-3-thione;methane;3-methylidene-5,6-diphenyl-2H-1,2,4-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Mercapto-5,6-diphenyl-1,2,4-triazine
CID 700795
5,6-Di-p-tolyl-[1,2,4]triazine-3-thiol
CID 2382930
as-triazine-3-thione, 5,6-diphenyl-, ethylammonium salt
CID 3043863
as-Triazine-3(2H)-thione, 5,6-diphenyl-, compd. with triethylamine
CID 3043868
(4Z,6Z)-4-N,7-N-bis(benzhydrylideneamino)-5,6-dipropyldeca-4,6-diene-4,7-diamine
CID 139041177
[(E)-[[4-[(E)-N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea
CID 89888919
N-(benzhydrylideneamino)methanamine;benzhydrylidenehydrazine
CID 91030836
[[[4-[(Z)-N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea
CID 123364311
[[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea
CID 123495137
[[Phenyl-[4-(1-phenylethenyl)phenyl]methylidene]amino]thiourea
CID 123532464
[(E)-[phenyl-[3-(1-phenylethyl)phenyl]methylidene]amino]thiourea
CID 134185796
5,6-diphenyl-2H-1,2,4-triazine-3-thione;5,6-diphenyl-2H-1,2,4-triazin-3-one
CID 158424479

Frequently Asked Questions

What is the IUPAC name of 5,6-diphenyl-2H-1,2,4-triazine-3-thione;methane;3-methylidene-5,6-diphenyl-2H-1,2,4-triazine?
The IUPAC name of 5,6-diphenyl-2H-1,2,4-triazine-3-thione;methane;3-methylidene-5,6-diphenyl-2H-1,2,4-triazine (CID 159301160) is 5,6-diphenyl-2H-1,2,4-triazine-3-thione;methane;3-methylidene-5,6-diphenyl-2H-1,2,4-triazine.
What is the SMILES notation for 5,6-diphenyl-2H-1,2,4-triazine-3-thione;methane;3-methylidene-5,6-diphenyl-2H-1,2,4-triazine?
The canonical SMILES for 5,6-diphenyl-2H-1,2,4-triazine-3-thione;methane;3-methylidene-5,6-diphenyl-2H-1,2,4-triazine is C.C=C1N=C(c2ccccc2)C(c2ccccc2)=NN1.S=c1nc(-c2ccccc2)c(-c2ccccc2)n[nH]1.
What is the InChIKey of 5,6-diphenyl-2H-1,2,4-triazine-3-thione;methane;3-methylidene-5,6-diphenyl-2H-1,2,4-triazine?
The InChIKey is LBIWIFRCTCFBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3.C15H11N3S.CH4/c1-12-17-15(13-8-4-2-5-9-13)16(19-18-12)14-10-6-3-7-11-14;19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12;/h2-11,18H,1H2;1-10H,(H,16,18,19);1H4.
What are the key properties of 5,6-diphenyl-2H-1,2,4-triazine-3-thione;methane;3-methylidene-5,6-diphenyl-2H-1,2,4-triazine?
5,6-diphenyl-2H-1,2,4-triazine-3-thione;methane;3-methylidene-5,6-diphenyl-2H-1,2,4-triazine has a molecular weight of 528.69 g/mol, XLogP of 7.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diphenyl-2H-1,2,4-triazine-3-thione;methane;3-methylidene-5,6-diphenyl-2H-1,2,4-triazine is sourced from PubChem (CID 159301160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).