3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one

C13H16N6O2 — CID 154569316

IUPAC3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCOCCn1cnnc1CCn1cnc2cc[nH]c2c1=O
InChIInChI=1S/C13H16N6O2/c1-21-7-6-18-9-16-17-11(18)3-5-19-8-15-10-2-4-14-12(10)13(19)20/h2,4,8-9,14H,3,5-7H2,1H3
InChIKeyZIVBRUUULKGASO-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.21
Rot. Bonds6

About 3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one

3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 154569316) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID154569316
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCOCCn1cnnc1CCn1cnc2cc[nH]c2c1=O
InChIInChI=1S/C13H16N6O2/c1-21-7-6-18-9-16-17-11(18)3-5-19-8-15-10-2-4-14-12(10)13(19)20/h2,4,8-9,14H,3,5-7H2,1H3
InChIKeyZIVBRUUULKGASO-UHFFFAOYSA-N
XLogP0.21
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-propyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 67133301
4-(2-methoxyethyl)-3-propyl-1,2,4-triazole
CID 115393557
3-[2-(2-fluorophenoxy)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 154566816
3-[2-[di(propan-2-yl)amino]ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 154563437
3-ethyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115393588
4-(2-methoxyethyl)-3-pentyl-1,2,4-triazole
CID 115393653
2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-methylethanamine
CID 62711589
3-(2-ethoxyethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115393769
3-[(4-fluorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 113300977
N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 157016114
3-(2-methoxyethyl)pyrido[4,3-d]pyrimidin-4-one
CID 39817833
1-ethyl-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-6-methyl-2-oxopyridine-3-carboxamide
CID 119058957

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 154569316) is 3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one is COCCn1cnnc1CCn1cnc2cc[nH]c2c1=O.
What is the InChIKey of 3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is ZIVBRUUULKGASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-21-7-6-18-9-16-17-11(18)3-5-19-8-15-10-2-4-14-12(10)13(19)20/h2,4,8-9,14H,3,5-7H2,1H3.
What are the key properties of 3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 288.31 g/mol, XLogP of 0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 154569316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).