methyl 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carboxylate

C13H11N5O2S — CID 78987214

IUPACmethyl 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(-c2ncnc3sc4c(c23)CCC4)n1
InChIInChI=1S/C13H11N5O2S/c1-20-13(19)10-16-6-18(17-10)11-9-7-3-2-4-8(7)21-12(9)15-5-14-11/h5-6H,2-4H2,1H3
InChIKeyXKWNQZLTYDOTSD-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.55
Rot. Bonds2

About methyl 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carboxylate

methyl 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carboxylate (PubChem CID 78987214) has the molecular formula C13H11N5O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is methyl 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carboxylate
PubChem CID78987214
Molecular FormulaC13H11N5O2S
Molecular Weight301.33 g/mol
Exact Mass301.06
IUPAC Namemethyl 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(-c2ncnc3sc4c(c23)CCC4)n1
InChIInChI=1S/C13H11N5O2S/c1-20-13(19)10-16-6-18(17-10)11-9-7-3-2-4-8(7)21-12(9)15-5-14-11/h5-6H,2-4H2,1H3
InChIKeyXKWNQZLTYDOTSD-UHFFFAOYSA-N
XLogP1.55
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carbonitrile
CID 26019315
methyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate
CID 773007
methyl 2-[[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 38849309
ethyl 5-amino-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrazole-4-carboxylate
CID 793594
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride
CID 2791287
3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 86806063
12-imidazol-1-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 4884025
N-[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-4-yl]cyclohexanecarboxamide
CID 133276960
N-propan-2-yl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 51139476
[(1R,2R)-2-methylcyclopropyl]-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methanone
CID 97218103
methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate
CID 3856017

Frequently Asked Questions

What is the IUPAC name of methyl 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carboxylate (CID 78987214) is methyl 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(-c2ncnc3sc4c(c23)CCC4)n1.
What is the InChIKey of methyl 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carboxylate?
The InChIKey is XKWNQZLTYDOTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2S/c1-20-13(19)10-16-6-18(17-10)11-9-7-3-2-4-8(7)21-12(9)15-5-14-11/h5-6H,2-4H2,1H3.
What are the key properties of methyl 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carboxylate?
methyl 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carboxylate has a molecular weight of 301.33 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 78987214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).