2-[2-(cyclopropylmethoxy)ethyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one

C16H27N3O3 — CID 128970436

IUPAC2-[2-(cyclopropylmethoxy)ethyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c([C@H]2OCC[C@H]2C)nn(CCOCC2CC2)c1=O
InChIInChI=1S/C16H27N3O3/c1-11(2)19-15(14-12(3)6-8-22-14)17-18(16(19)20)7-9-21-10-13-4-5-13/h11-14H,4-10H2,1-3H3/t12-,14+/m1/s1
InChIKeyYONXHZSRXBVVOZ-OCCSQVGLSA-N
MW309.41 g/mol
LogP2.15
Rot. Bonds7

About 2-[2-(cyclopropylmethoxy)ethyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one

2-[2-(cyclopropylmethoxy)ethyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 128970436) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethoxy)ethyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(cyclopropylmethoxy)ethyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID128970436
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name2-[2-(cyclopropylmethoxy)ethyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c([C@H]2OCC[C@H]2C)nn(CCOCC2CC2)c1=O
InChIInChI=1S/C16H27N3O3/c1-11(2)19-15(14-12(3)6-8-22-14)17-18(16(19)20)7-9-21-10-13-4-5-13/h11-14H,4-10H2,1-3H3/t12-,14+/m1/s1
InChIKeyYONXHZSRXBVVOZ-OCCSQVGLSA-N
XLogP2.15
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylmethoxy)ethyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(cyclopropylmethoxy)ethyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one (CID 128970436) is 2-[2-(cyclopropylmethoxy)ethyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(cyclopropylmethoxy)ethyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(cyclopropylmethoxy)ethyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c([C@H]2OCC[C@H]2C)nn(CCOCC2CC2)c1=O.
What is the InChIKey of 2-[2-(cyclopropylmethoxy)ethyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is YONXHZSRXBVVOZ-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-11(2)19-15(14-12(3)6-8-22-14)17-18(16(19)20)7-9-21-10-13-4-5-13/h11-14H,4-10H2,1-3H3/t12-,14+/m1/s1.
What are the key properties of 2-[2-(cyclopropylmethoxy)ethyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
2-[2-(cyclopropylmethoxy)ethyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 309.41 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylmethoxy)ethyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 128970436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).