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

C11H17N5O2 — CID 66281620

IUPAC7-[(4-hydroxy-2-methylbutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCC(C)CCO)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H17N5O2/c1-7(3-4-17)6-12-9-5-10-14-15-11(18)16(10)8(2)13-9/h5,7,12,17H,3-4,6H2,1-2H3,(H,15,18)
InChIKeyWFXPCBJOCSBKSV-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.16
Rot. Bonds5

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

7-[(4-hydroxy-2-methylbutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66281620) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 7-[(4-hydroxy-2-methylbutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[(4-hydroxy-2-methylbutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66281620
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name7-[(4-hydroxy-2-methylbutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCC(C)CCO)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H17N5O2/c1-7(3-4-17)6-12-9-5-10-14-15-11(18)16(10)8(2)13-9/h5,7,12,17H,3-4,6H2,1-2H3,(H,15,18)
InChIKeyWFXPCBJOCSBKSV-UHFFFAOYSA-N
XLogP0.16
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-hydroxy-2-methylbutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[(4-hydroxy-2-methylbutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66281620) is 7-[(4-hydroxy-2-methylbutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[(4-hydroxy-2-methylbutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[(4-hydroxy-2-methylbutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NCC(C)CCO)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[(4-hydroxy-2-methylbutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is WFXPCBJOCSBKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2/c1-7(3-4-17)6-12-9-5-10-14-15-11(18)16(10)8(2)13-9/h5,7,12,17H,3-4,6H2,1-2H3,(H,15,18).
What are the key properties of 7-[(4-hydroxy-2-methylbutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[(4-hydroxy-2-methylbutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 251.29 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-hydroxy-2-methylbutyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66281620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).