tert-butyl 3-[(dimethylaminomethylideneamino)-sulfanylmethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

C14H24N6O2S — CID 91096692

IUPACtert-butyl 3-[(dimethylaminomethylideneamino)-sulfanylmethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCN(C)C=NC(S)c1nnc2n1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H24N6O2S/c1-14(2,3)22-13(21)19-6-7-20-10(8-19)16-17-11(20)12(23)15-9-18(4)5/h9,12,23H,6-8H2,1-5H3
InChIKeyIOPLJEZUHSWCEM-UHFFFAOYSA-N
MW340.45 g/mol
LogP1.55
Rot. Bonds3

About tert-butyl 3-[(dimethylaminomethylideneamino)-sulfanylmethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

tert-butyl 3-[(dimethylaminomethylideneamino)-sulfanylmethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 91096692) has the molecular formula C14H24N6O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is tert-butyl 3-[(dimethylaminomethylideneamino)-sulfanylmethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(dimethylaminomethylideneamino)-sulfanylmethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID91096692
Molecular FormulaC14H24N6O2S
Molecular Weight340.45 g/mol
Exact Mass340.17
IUPAC Nametert-butyl 3-[(dimethylaminomethylideneamino)-sulfanylmethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCN(C)C=NC(S)c1nnc2n1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H24N6O2S/c1-14(2,3)22-13(21)19-6-7-20-10(8-19)16-17-11(20)12(23)15-9-18(4)5/h9,12,23H,6-8H2,1-5H3
InChIKeyIOPLJEZUHSWCEM-UHFFFAOYSA-N
XLogP1.55
TPSA75.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-amino-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 83382871
tert-butyl 3-methylsulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 129261905
tert-butyl 3-(3-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 166597537
tert-butyl 3-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 118988155
2-tert-butyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxylic acid
CID 125454860
tert-butyl 6-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;ethane
CID 145066707
tert-butyl 3-bromo-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 58417733
tert-butyl 3-alumanyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 162586824
tert-butyl 3-(1-benzofuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 136559867
tert-butyl 4-(dimethylaminomethylidenecarbamoyl)piperidine-1-carboxylate
CID 124908663
tert-butyl 3-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 71305919
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
CID 71305475

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(dimethylaminomethylideneamino)-sulfanylmethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 3-[(dimethylaminomethylideneamino)-sulfanylmethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 91096692) is tert-butyl 3-[(dimethylaminomethylideneamino)-sulfanylmethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-[(dimethylaminomethylideneamino)-sulfanylmethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 3-[(dimethylaminomethylideneamino)-sulfanylmethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is CN(C)C=NC(S)c1nnc2n1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-[(dimethylaminomethylideneamino)-sulfanylmethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is IOPLJEZUHSWCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O2S/c1-14(2,3)22-13(21)19-6-7-20-10(8-19)16-17-11(20)12(23)15-9-18(4)5/h9,12,23H,6-8H2,1-5H3.
What are the key properties of tert-butyl 3-[(dimethylaminomethylideneamino)-sulfanylmethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
tert-butyl 3-[(dimethylaminomethylideneamino)-sulfanylmethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 340.45 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(dimethylaminomethylideneamino)-sulfanylmethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 91096692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).