2-methyl-N-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)propanamide

C8H12N6O2 — CID 137148852

IUPAC2-methyl-N-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)propanamide
SMILESCC(C)C(=O)Nc1nc2c(c(=O)[nH]1)NNN2
InChIInChI=1S/C8H12N6O2/c1-3(2)6(15)10-8-9-5-4(7(16)11-8)12-14-13-5/h3,12,14H,1-2H3,(H3,9,10,11,13,15,16)
InChIKeyKHVPVNWLBVVNTC-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.38
Rot. Bonds2

About 2-methyl-N-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)propanamide

2-methyl-N-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)propanamide (PubChem CID 137148852) has the molecular formula C8H12N6O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-methyl-N-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)propanamide.

Molecular Properties

Compound Name2-methyl-N-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)propanamide
PubChem CID137148852
Molecular FormulaC8H12N6O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Name2-methyl-N-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)propanamide
SMILESCC(C)C(=O)Nc1nc2c(c(=O)[nH]1)NNN2
InChIInChI=1S/C8H12N6O2/c1-3(2)6(15)10-8-9-5-4(7(16)11-8)12-14-13-5/h3,12,14H,1-2H3,(H3,9,10,11,13,15,16)
InChIKeyKHVPVNWLBVVNTC-UHFFFAOYSA-N
XLogP-0.38
TPSA110.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)propanamide?
The IUPAC name of 2-methyl-N-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)propanamide (CID 137148852) is 2-methyl-N-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)propanamide.
What is the SMILES notation for 2-methyl-N-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)propanamide?
The canonical SMILES for 2-methyl-N-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)propanamide is CC(C)C(=O)Nc1nc2c(c(=O)[nH]1)NNN2.
What is the InChIKey of 2-methyl-N-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)propanamide?
The InChIKey is KHVPVNWLBVVNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6O2/c1-3(2)6(15)10-8-9-5-4(7(16)11-8)12-14-13-5/h3,12,14H,1-2H3,(H3,9,10,11,13,15,16).
What are the key properties of 2-methyl-N-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)propanamide?
2-methyl-N-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)propanamide has a molecular weight of 224.22 g/mol, XLogP of -0.38, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(7-oxo-1,2,3,6-tetrahydrotriazolo[4,5-d]pyrimidin-5-yl)propanamide is sourced from PubChem (CID 137148852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).