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

C14H16N6O — CID 66275357

IUPAC7-[(2-amino-1-phenylethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NC(CN)c2ccccc2)cc2n[nH]c(=O)n12
InChIInChI=1S/C14H16N6O/c1-9-16-12(7-13-18-19-14(21)20(9)13)17-11(8-15)10-5-3-2-4-6-10/h2-7,11,17H,8,15H2,1H3,(H,19,21)
InChIKeyQYVZOPXZZVNQRW-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.84
Rot. Bonds4

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

7-[(2-amino-1-phenylethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66275357) has the molecular formula C14H16N6O and a molecular weight of 284.32 g/mol. Its IUPAC name is 7-[(2-amino-1-phenylethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[(2-amino-1-phenylethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66275357
Molecular FormulaC14H16N6O
Molecular Weight284.32 g/mol
Exact Mass284.14
IUPAC Name7-[(2-amino-1-phenylethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NC(CN)c2ccccc2)cc2n[nH]c(=O)n12
InChIInChI=1S/C14H16N6O/c1-9-16-12(7-13-18-19-14(21)20(9)13)17-11(8-15)10-5-3-2-4-6-10/h2-7,11,17H,8,15H2,1H3,(H,19,21)
InChIKeyQYVZOPXZZVNQRW-UHFFFAOYSA-N
XLogP0.84
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-amino-1-phenylethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[(2-amino-1-phenylethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66275357) is 7-[(2-amino-1-phenylethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[(2-amino-1-phenylethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[(2-amino-1-phenylethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NC(CN)c2ccccc2)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[(2-amino-1-phenylethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is QYVZOPXZZVNQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O/c1-9-16-12(7-13-18-19-14(21)20(9)13)17-11(8-15)10-5-3-2-4-6-10/h2-7,11,17H,8,15H2,1H3,(H,19,21).
What are the key properties of 7-[(2-amino-1-phenylethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[(2-amino-1-phenylethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 284.32 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-amino-1-phenylethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66275357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).