2-[2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one

C12H18N4O3 — CID 138017304

IUPAC2-[2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CC(=O)N2CCC[C@@H]3COC[C@@H]32)c1=O
InChIInChI=1S/C12H18N4O3/c1-14-8-13-16(12(14)18)5-11(17)15-4-2-3-9-6-19-7-10(9)15/h8-10H,2-7H2,1H3/t9-,10+/m1/s1
InChIKeyULGZIJWTMUMNBS-ZJUUUORDSA-N
MW266.30 g/mol
LogP-0.78
Rot. Bonds2

About 2-[2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one

2-[2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 138017304) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID138017304
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name2-[2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CC(=O)N2CCC[C@@H]3COC[C@@H]32)c1=O
InChIInChI=1S/C12H18N4O3/c1-14-8-13-16(12(14)18)5-11(17)15-4-2-3-9-6-19-7-10(9)15/h8-10H,2-7H2,1H3/t9-,10+/m1/s1
InChIKeyULGZIJWTMUMNBS-ZJUUUORDSA-N
XLogP-0.78
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one (CID 138017304) is 2-[2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one is Cn1cnn(CC(=O)N2CCC[C@@H]3COC[C@@H]32)c1=O.
What is the InChIKey of 2-[2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is ULGZIJWTMUMNBS-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-14-8-13-16(12(14)18)5-11(17)15-4-2-3-9-6-19-7-10(9)15/h8-10H,2-7H2,1H3/t9-,10+/m1/s1.
What are the key properties of 2-[2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one?
2-[2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 266.30 g/mol, XLogP of -0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridin-1-yl]-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 138017304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).