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

C14H22F3N5O2 — CID 118136400

IUPACtert-butyl 5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC1c2nnc(C(F)(F)F)n2C(N(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22F3N5O2/c1-8-10-18-19-11(14(15,16)17)22(10)9(20(5)6)7-21(8)12(23)24-13(2,3)4/h8-9H,7H2,1-6H3
InChIKeyKEDVAECREAFFTE-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.67
Rot. Bonds1

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

tert-butyl 5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 118136400) has the molecular formula C14H22F3N5O2 and a molecular weight of 349.36 g/mol. Its IUPAC name is tert-butyl 5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID118136400
Molecular FormulaC14H22F3N5O2
Molecular Weight349.36 g/mol
Exact Mass349.17
IUPAC Nametert-butyl 5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC1c2nnc(C(F)(F)F)n2C(N(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22F3N5O2/c1-8-10-18-19-11(14(15,16)17)22(10)9(20(5)6)7-21(8)12(23)24-13(2,3)4/h8-9H,7H2,1-6H3
InChIKeyKEDVAECREAFFTE-UHFFFAOYSA-N
XLogP2.67
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-bromo-5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyrazine-7-carboxylate
CID 17998723
tert-butyl 2-bromo-5H,6H,7H,8H-(1,2,4)triazolo(1,5-a)pyrazine-7-carboxylate
CID 90327283
7-N-(tert-Butoxycarbonyl)-8-[cyclopropyl(fluoro)methyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[1,5-alpha]pyrazine
CID 69362731
tert-butyl (2S)-4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 97318063
tert-butyl N-{[6-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}carbamate
CID 119106373
Tert-butyl ((7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)carbamate
CID 119106378
7-(tert-Butoxycarbonyl)-5,8-dimethyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine
CID 24776940
7-(tert-Butoxycarbonyl)-5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine
CID 24777309
tert-butyl (6R)-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 24777574
Tert-butyl 3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-A]pyrazine-7(8H)-carboxylate
CID 24777687
7-tert-Butoxycarbonyl-8-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine
CID 24777688
7-tert-Butoxycarbonyl-8,8-dimethyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine
CID 24777806

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 118136400) is tert-butyl 5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is CC1c2nnc(C(F)(F)F)n2C(N(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is KEDVAECREAFFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5O2/c1-8-10-18-19-11(14(15,16)17)22(10)9(20(5)6)7-21(8)12(23)24-13(2,3)4/h8-9H,7H2,1-6H3.
What are the key properties of tert-butyl 5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
tert-butyl 5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 349.36 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 118136400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).