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

C12H17N5O2 — CID 66282182

IUPAC7-[(4-hydroxycyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NC2CCC(O)CC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H17N5O2/c1-7-13-10(6-11-15-16-12(19)17(7)11)14-8-2-4-9(18)5-3-8/h6,8-9,14,18H,2-5H2,1H3,(H,16,19)
InChIKeyLHLCTIKMXMXOMO-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.44
Rot. Bonds2

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

7-[(4-hydroxycyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66282182) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 7-[(4-hydroxycyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[(4-hydroxycyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66282182
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name7-[(4-hydroxycyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NC2CCC(O)CC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H17N5O2/c1-7-13-10(6-11-15-16-12(19)17(7)11)14-8-2-4-9(18)5-3-8/h6,8-9,14,18H,2-5H2,1H3,(H,16,19)
InChIKeyLHLCTIKMXMXOMO-UHFFFAOYSA-N
XLogP0.44
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-hydroxycyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[(4-hydroxycyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66282182) is 7-[(4-hydroxycyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[(4-hydroxycyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[(4-hydroxycyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NC2CCC(O)CC2)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[(4-hydroxycyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is LHLCTIKMXMXOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-7-13-10(6-11-15-16-12(19)17(7)11)14-8-2-4-9(18)5-3-8/h6,8-9,14,18H,2-5H2,1H3,(H,16,19).
What are the key properties of 7-[(4-hydroxycyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[(4-hydroxycyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 263.30 g/mol, XLogP of 0.44, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-hydroxycyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66282182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).