methyl 4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C7H10N4O2 — CID 135988484

IUPACmethyl 4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2n(n1)CCCN2
InChIInChI=1S/C7H10N4O2/c1-13-6(12)5-9-7-8-3-2-4-11(7)10-5/h2-4H2,1H3,(H,8,9,10)
InChIKeyPMZDTUQFJNEQNX-UHFFFAOYSA-N
MW182.18 g/mol
LogP-0.12
Rot. Bonds1

About methyl 4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

methyl 4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 135988484) has the molecular formula C7H10N4O2 and a molecular weight of 182.18 g/mol. Its IUPAC name is methyl 4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID135988484
Molecular FormulaC7H10N4O2
Molecular Weight182.18 g/mol
Exact Mass182.08
IUPAC Namemethyl 4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2n(n1)CCCN2
InChIInChI=1S/C7H10N4O2/c1-13-6(12)5-9-7-8-3-2-4-11(7)10-5/h2-4H2,1H3,(H,8,9,10)
InChIKeyPMZDTUQFJNEQNX-UHFFFAOYSA-N
XLogP-0.12
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

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Related Compounds

7-(Difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 2964197
5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyrimidine-3-carboxylic acid
CID 136064010
methyl5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylatedihydrochloride
CID 165479144
(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 974430
(5R,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 974431
(5S,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 974432
(5R,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 974433
(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 135568935
(5R,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 135677745
(5S,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 135677746
(5R,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 135677747
7-(Trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 136687988

Frequently Asked Questions

What is the IUPAC name of methyl 4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 135988484) is methyl 4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1nc2n(n1)CCCN2.
What is the InChIKey of methyl 4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is PMZDTUQFJNEQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2/c1-13-6(12)5-9-7-8-3-2-4-11(7)10-5/h2-4H2,1H3,(H,8,9,10).
What are the key properties of methyl 4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
methyl 4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 182.18 g/mol, XLogP of -0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 135988484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).