7-[bis(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C9H13N5O3 — CID 66281956

IUPAC7-[bis(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(N(CCO)CCO)ncn12
InChIInChI=1S/C9H13N5O3/c15-3-1-13(2-4-16)7-5-8-11-12-9(17)14(8)6-10-7/h5-6,15-16H,1-4H2,(H,12,17)
InChIKeyIESHYLQZFWUUJO-UHFFFAOYSA-N
MW239.23 g/mol
LogP-1.79
Rot. Bonds5

About 7-[bis(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[bis(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66281956) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 7-[bis(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[bis(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66281956
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name7-[bis(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(N(CCO)CCO)ncn12
InChIInChI=1S/C9H13N5O3/c15-3-1-13(2-4-16)7-5-8-11-12-9(17)14(8)6-10-7/h5-6,15-16H,1-4H2,(H,12,17)
InChIKeyIESHYLQZFWUUJO-UHFFFAOYSA-N
XLogP-1.79
TPSA106.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[bis(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[bis(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66281956) is 7-[bis(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[bis(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[bis(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(N(CCO)CCO)ncn12.
What is the InChIKey of 7-[bis(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is IESHYLQZFWUUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c15-3-1-13(2-4-16)7-5-8-11-12-9(17)14(8)6-10-7/h5-6,15-16H,1-4H2,(H,12,17).
What are the key properties of 7-[bis(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[bis(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 239.23 g/mol, XLogP of -1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bis(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66281956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).