3-[cyclopropyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanenitrile

C12H14N6O — CID 66282177

IUPAC3-[cyclopropyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanenitrile
SMILESCc1nc(N(CCC#N)C2CC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H14N6O/c1-8-14-10(7-11-15-16-12(19)18(8)11)17(6-2-5-13)9-3-4-9/h7,9H,2-4,6H2,1H3,(H,16,19)
InChIKeyHSYVVKRPFRVFJQ-UHFFFAOYSA-N
MW258.28 g/mol
LogP0.61
Rot. Bonds4

About 3-[cyclopropyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanenitrile

3-[cyclopropyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanenitrile (PubChem CID 66282177) has the molecular formula C12H14N6O and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-[cyclopropyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[cyclopropyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanenitrile
PubChem CID66282177
Molecular FormulaC12H14N6O
Molecular Weight258.28 g/mol
Exact Mass258.12
IUPAC Name3-[cyclopropyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanenitrile
SMILESCc1nc(N(CCC#N)C2CC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H14N6O/c1-8-14-10(7-11-15-16-12(19)18(8)11)17(6-2-5-13)9-3-4-9/h7,9H,2-4,6H2,1H3,(H,16,19)
InChIKeyHSYVVKRPFRVFJQ-UHFFFAOYSA-N
XLogP0.61
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 66274915
CID 66274915
CID 66275138
CID 66275138
CID 66275356
CID 66275356
CID 66276208
CID 66276208
CID 66281390
CID 66281390
CID 66281396
CID 66281396
CID 66281413
CID 66281413
CID 66281440
CID 66281440
CID 66281513
CID 66281513
CID 66281514
CID 66281514
CID 66281515
CID 66281515
CID 66281571
CID 66281571

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanenitrile?
The IUPAC name of 3-[cyclopropyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanenitrile (CID 66282177) is 3-[cyclopropyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanenitrile.
What is the SMILES notation for 3-[cyclopropyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanenitrile?
The canonical SMILES for 3-[cyclopropyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanenitrile is Cc1nc(N(CCC#N)C2CC2)cc2n[nH]c(=O)n12.
What is the InChIKey of 3-[cyclopropyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanenitrile?
The InChIKey is HSYVVKRPFRVFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O/c1-8-14-10(7-11-15-16-12(19)18(8)11)17(6-2-5-13)9-3-4-9/h7,9H,2-4,6H2,1H3,(H,16,19).
What are the key properties of 3-[cyclopropyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanenitrile?
3-[cyclopropyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanenitrile has a molecular weight of 258.28 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]propanenitrile is sourced from PubChem (CID 66282177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).