4-methyl-3-(13-methyl-8,10,12,15,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaen-14-yl)-1H-1,2,4-triazole-5-thione

C15H12N8S — CID 11348277

IUPAC4-methyl-3-(13-methyl-8,10,12,15,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaen-14-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1nc2n(nc3c4ccccc4ncn32)c1-c1n[nH]c(=S)n1C
InChIInChI=1S/C15H12N8S/c1-8-11(13-18-19-15(24)21(13)2)23-14(17-8)22-7-16-10-6-4-3-5-9(10)12(22)20-23/h3-7H,1-2H3,(H,19,24)
InChIKeyDAVCGIQSXYURCE-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.30
Rot. Bonds1

About 4-methyl-3-(13-methyl-8,10,12,15,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaen-14-yl)-1H-1,2,4-triazole-5-thione

4-methyl-3-(13-methyl-8,10,12,15,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaen-14-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 11348277) has the molecular formula C15H12N8S and a molecular weight of 336.38 g/mol. Its IUPAC name is 4-methyl-3-(13-methyl-8,10,12,15,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaen-14-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(13-methyl-8,10,12,15,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaen-14-yl)-1H-1,2,4-triazole-5-thione
PubChem CID11348277
Molecular FormulaC15H12N8S
Molecular Weight336.38 g/mol
Exact Mass336.09
IUPAC Name4-methyl-3-(13-methyl-8,10,12,15,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaen-14-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1nc2n(nc3c4ccccc4ncn32)c1-c1n[nH]c(=S)n1C
InChIInChI=1S/C15H12N8S/c1-8-11(13-18-19-15(24)21(13)2)23-14(17-8)22-7-16-10-6-4-3-5-9(10)12(22)20-23/h3-7H,1-2H3,(H,19,24)
InChIKeyDAVCGIQSXYURCE-UHFFFAOYSA-N
XLogP2.30
TPSA81.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-methyl-3-(13-methyl-8,10,12,15,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaen-14-yl)-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

ethyl 13-methyl-8,10,12,15,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaene-14-carboxylate
CID 11358368
2-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-c]quinazoline
CID 19583151
3-(1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 67070517
3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 779629
(2-methylimidazo[1,2-c]quinazolin-3-yl) acetate
CID 730766
5-[3-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)phenyl]-2H-[1,2,4]triazolo[4,3-c]quinazoline-3-thione
CID 10600718
3-(3-chloro-1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 694414
4-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)-1H-1,2,4-triazole-5-thione
CID 121315359
3-(2,5-dimethylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]quinazoline
CID 56855001
3-(3-fluoro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389457
3-[2-[4-[(2S)-butan-2-yl]phenyl]quinolin-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 27520431
2-(5-fluoro-6-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-c]quinazoline
CID 175889891

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(13-methyl-8,10,12,15,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaen-14-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(13-methyl-8,10,12,15,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaen-14-yl)-1H-1,2,4-triazole-5-thione (CID 11348277) is 4-methyl-3-(13-methyl-8,10,12,15,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaen-14-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(13-methyl-8,10,12,15,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaen-14-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(13-methyl-8,10,12,15,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaen-14-yl)-1H-1,2,4-triazole-5-thione is Cc1nc2n(nc3c4ccccc4ncn32)c1-c1n[nH]c(=S)n1C.
What is the InChIKey of 4-methyl-3-(13-methyl-8,10,12,15,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaen-14-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DAVCGIQSXYURCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N8S/c1-8-11(13-18-19-15(24)21(13)2)23-14(17-8)22-7-16-10-6-4-3-5-9(10)12(22)20-23/h3-7H,1-2H3,(H,19,24).
What are the key properties of 4-methyl-3-(13-methyl-8,10,12,15,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaen-14-yl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(13-methyl-8,10,12,15,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaen-14-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 336.38 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(13-methyl-8,10,12,15,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2,4,6,8,11,13-heptaen-14-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11348277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).