5,6-diphenyl-2H-1,2,4-triazine-3-thione;5,6-diphenyl-2H-1,2,4-triazin-3-one

C30H22N6OS — CID 158424479

IUPAC5,6-diphenyl-2H-1,2,4-triazine-3-thione;5,6-diphenyl-2H-1,2,4-triazin-3-one
SMILESO=c1nc(-c2ccccc2)c(-c2ccccc2)n[nH]1.S=c1nc(-c2ccccc2)c(-c2ccccc2)n[nH]1
InChIInChI=1S/C15H11N3O.C15H11N3S/c2*19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12/h2*1-10H,(H,16,18,19)
InChIKeyHAWQACBZTYLUAW-UHFFFAOYSA-N
MW514.61 g/mol
LogP6.37
Rot. Bonds4

About 5,6-diphenyl-2H-1,2,4-triazine-3-thione;5,6-diphenyl-2H-1,2,4-triazin-3-one

5,6-diphenyl-2H-1,2,4-triazine-3-thione;5,6-diphenyl-2H-1,2,4-triazin-3-one (PubChem CID 158424479) has the molecular formula C30H22N6OS and a molecular weight of 514.61 g/mol. Its IUPAC name is 5,6-diphenyl-2H-1,2,4-triazine-3-thione;5,6-diphenyl-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5,6-diphenyl-2H-1,2,4-triazine-3-thione;5,6-diphenyl-2H-1,2,4-triazin-3-one
PubChem CID158424479
Molecular FormulaC30H22N6OS
Molecular Weight514.61 g/mol
Exact Mass514.16
IUPAC Name5,6-diphenyl-2H-1,2,4-triazine-3-thione;5,6-diphenyl-2H-1,2,4-triazin-3-one
SMILESO=c1nc(-c2ccccc2)c(-c2ccccc2)n[nH]1.S=c1nc(-c2ccccc2)c(-c2ccccc2)n[nH]1
InChIInChI=1S/C15H11N3O.C15H11N3S/c2*19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12/h2*1-10H,(H,16,18,19)
InChIKeyHAWQACBZTYLUAW-UHFFFAOYSA-N
XLogP6.37
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Mercapto-5,6-diphenyl-1,2,4-triazine
CID 700795
5,6-diphenyl-1,2,4-triazin-3(2H)-one
CID 20601
N-[(1Z,3Z)-4-(aminocarbonylamino)-2,3-diphenyl-1,4-diazabuta-1,3-dienyl]aminoa mide
CID 7348610
Acrylophenone, 3,3-diphenyl-, semicarbazone
CID 9604040
5,6-Bis(4-methylphenyl)-1,2,4-triazin-3(2H)-one
CID 13472144
5-(3-methylphenyl)-6-phenyl-2H-1,2,4-triazin-3-one
CID 67429682
5-Phenyl-6-p-tolyl-1,2,4-triazin-3(2H)-one
CID 67434182
N',2-Bis(diphenylmethylidene)hydrazine-1-carbohydrazide
CID 71353848
[(E)-[[4-[(E)-N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea
CID 89888919
[[[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

Frequently Asked Questions

What is the IUPAC name of 5,6-diphenyl-2H-1,2,4-triazine-3-thione;5,6-diphenyl-2H-1,2,4-triazin-3-one?
The IUPAC name of 5,6-diphenyl-2H-1,2,4-triazine-3-thione;5,6-diphenyl-2H-1,2,4-triazin-3-one (CID 158424479) is 5,6-diphenyl-2H-1,2,4-triazine-3-thione;5,6-diphenyl-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5,6-diphenyl-2H-1,2,4-triazine-3-thione;5,6-diphenyl-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5,6-diphenyl-2H-1,2,4-triazine-3-thione;5,6-diphenyl-2H-1,2,4-triazin-3-one is O=c1nc(-c2ccccc2)c(-c2ccccc2)n[nH]1.S=c1nc(-c2ccccc2)c(-c2ccccc2)n[nH]1.
What is the InChIKey of 5,6-diphenyl-2H-1,2,4-triazine-3-thione;5,6-diphenyl-2H-1,2,4-triazin-3-one?
The InChIKey is HAWQACBZTYLUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O.C15H11N3S/c2*19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12/h2*1-10H,(H,16,18,19).
What are the key properties of 5,6-diphenyl-2H-1,2,4-triazine-3-thione;5,6-diphenyl-2H-1,2,4-triazin-3-one?
5,6-diphenyl-2H-1,2,4-triazine-3-thione;5,6-diphenyl-2H-1,2,4-triazin-3-one has a molecular weight of 514.61 g/mol, XLogP of 6.37, 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;5,6-diphenyl-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 158424479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).