7-[(3-amino-2,2-difluoropropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C9H12F2N6O — CID 114384462

IUPAC7-[(3-amino-2,2-difluoropropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCC(F)(F)CN)cc2n[nH]c(=O)n12
InChIInChI=1S/C9H12F2N6O/c1-5-14-6(13-4-9(10,11)3-12)2-7-15-16-8(18)17(5)7/h2,13H,3-4,12H2,1H3,(H,16,18)
InChIKeyDHPQIIGKASNACL-UHFFFAOYSA-N
MW258.23 g/mol
LogP-0.27
Rot. Bonds4

About 7-[(3-amino-2,2-difluoropropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[(3-amino-2,2-difluoropropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 114384462) has the molecular formula C9H12F2N6O and a molecular weight of 258.23 g/mol. Its IUPAC name is 7-[(3-amino-2,2-difluoropropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[(3-amino-2,2-difluoropropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID114384462
Molecular FormulaC9H12F2N6O
Molecular Weight258.23 g/mol
Exact Mass258.10
IUPAC Name7-[(3-amino-2,2-difluoropropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCC(F)(F)CN)cc2n[nH]c(=O)n12
InChIInChI=1S/C9H12F2N6O/c1-5-14-6(13-4-9(10,11)3-12)2-7-15-16-8(18)17(5)7/h2,13H,3-4,12H2,1H3,(H,16,18)
InChIKeyDHPQIIGKASNACL-UHFFFAOYSA-N
XLogP-0.27
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-amino-2,2-difluoropropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[(3-amino-2,2-difluoropropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 114384462) is 7-[(3-amino-2,2-difluoropropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[(3-amino-2,2-difluoropropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[(3-amino-2,2-difluoropropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NCC(F)(F)CN)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[(3-amino-2,2-difluoropropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is DHPQIIGKASNACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N6O/c1-5-14-6(13-4-9(10,11)3-12)2-7-15-16-8(18)17(5)7/h2,13H,3-4,12H2,1H3,(H,16,18).
What are the key properties of 7-[(3-amino-2,2-difluoropropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[(3-amino-2,2-difluoropropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 258.23 g/mol, XLogP of -0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-amino-2,2-difluoropropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 114384462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).