7-[(2-hydroxycyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C12H17N5O2 — CID 66284481

IUPAC7-[(2-hydroxycyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(NCC3CCCCC3O)ncn12
InChIInChI=1S/C12H17N5O2/c18-9-4-2-1-3-8(9)6-13-10-5-11-15-16-12(19)17(11)7-14-10/h5,7-9,13,18H,1-4,6H2,(H,16,19)
InChIKeyRXPNHSYPUYYWSX-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.38
Rot. Bonds3

About 7-[(2-hydroxycyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[(2-hydroxycyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66284481) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 7-[(2-hydroxycyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[(2-hydroxycyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66284481
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name7-[(2-hydroxycyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(NCC3CCCCC3O)ncn12
InChIInChI=1S/C12H17N5O2/c18-9-4-2-1-3-8(9)6-13-10-5-11-15-16-12(19)17(11)7-14-10/h5,7-9,13,18H,1-4,6H2,(H,16,19)
InChIKeyRXPNHSYPUYYWSX-UHFFFAOYSA-N
XLogP0.38
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-hydroxycyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[(2-hydroxycyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66284481) is 7-[(2-hydroxycyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[(2-hydroxycyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[(2-hydroxycyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(NCC3CCCCC3O)ncn12.
What is the InChIKey of 7-[(2-hydroxycyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is RXPNHSYPUYYWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c18-9-4-2-1-3-8(9)6-13-10-5-11-15-16-12(19)17(11)7-14-10/h5,7-9,13,18H,1-4,6H2,(H,16,19).
What are the key properties of 7-[(2-hydroxycyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[(2-hydroxycyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 263.30 g/mol, XLogP of 0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-hydroxycyclohexyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66284481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).