tert-butyl N-[2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazin-7-yl]carbamate

C12H17N5O2S2 — CID 68593696

IUPACtert-butyl N-[2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazin-7-yl]carbamate
SMILESCSc1nc(SC)n2cc(NC(=O)OC(C)(C)C)nc2n1
InChIInChI=1S/C12H17N5O2S2/c1-12(2,3)19-11(18)14-7-6-17-8(13-7)15-9(20-4)16-10(17)21-5/h6H,1-5H3,(H,14,18)
InChIKeyZOKDIXUQEFDMKM-UHFFFAOYSA-N
MW327.44 g/mol
LogP2.92
Rot. Bonds3

About tert-butyl N-[2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazin-7-yl]carbamate

tert-butyl N-[2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazin-7-yl]carbamate (PubChem CID 68593696) has the molecular formula C12H17N5O2S2 and a molecular weight of 327.44 g/mol. Its IUPAC name is tert-butyl N-[2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazin-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazin-7-yl]carbamate
PubChem CID68593696
Molecular FormulaC12H17N5O2S2
Molecular Weight327.44 g/mol
Exact Mass327.08
IUPAC Nametert-butyl N-[2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazin-7-yl]carbamate
SMILESCSc1nc(SC)n2cc(NC(=O)OC(C)(C)C)nc2n1
InChIInChI=1S/C12H17N5O2S2/c1-12(2,3)19-11(18)14-7-6-17-8(13-7)15-9(20-4)16-10(17)21-5/h6H,1-5H3,(H,14,18)
InChIKeyZOKDIXUQEFDMKM-UHFFFAOYSA-N
XLogP2.92
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]carbamate
CID 178071462
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-[2-[(1Z)-buta-1,3-dienyl]-1-methylimidazol-4-yl]carbamate
CID 143109523
tert-butyl N-(2-ethenyl-1-ethylimidazol-4-yl)carbamate
CID 143109510
tert-butyl N-(5-ethyl-6-methoxypyrazin-2-yl)carbamate
CID 145226856
tert-butyl N-[6-methyl-5-(methylamino)-2-pyridinyl]carbamate
CID 19358376
tert-butyl N-(6-amino-5-fluoro-2-pyridinyl)carbamate
CID 135132369
tert-butyl N-(6-fluoro-5-iodo-2-pyridinyl)carbamate
CID 140956975
tert-butyl N-(4,5-dimethyl-2-pyridinyl)carbamate
CID 58477930
tert-butyl N-(5-cyano-6-ethyl-2-pyridinyl)carbamate
CID 18926411
tert-butyl N-(6-amino-2-ethylsulfanylpyrimidin-4-yl)carbamate
CID 101332601
4-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 174771463

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazin-7-yl]carbamate?
The IUPAC name of tert-butyl N-[2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazin-7-yl]carbamate (CID 68593696) is tert-butyl N-[2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazin-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazin-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazin-7-yl]carbamate is CSc1nc(SC)n2cc(NC(=O)OC(C)(C)C)nc2n1.
What is the InChIKey of tert-butyl N-[2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazin-7-yl]carbamate?
The InChIKey is ZOKDIXUQEFDMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S2/c1-12(2,3)19-11(18)14-7-6-17-8(13-7)15-9(20-4)16-10(17)21-5/h6H,1-5H3,(H,14,18).
What are the key properties of tert-butyl N-[2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazin-7-yl]carbamate?
tert-butyl N-[2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazin-7-yl]carbamate has a molecular weight of 327.44 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazin-7-yl]carbamate is sourced from PubChem (CID 68593696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).