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

C18H26N6O2 — CID 129007192

IUPAC2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2OCC[C@H]2C)nn(Cc2nnc(C3CC3)n2C2CC2)c1=O
InChIInChI=1S/C18H26N6O2/c1-3-22-17(15-11(2)8-9-26-15)21-23(18(22)25)10-14-19-20-16(12-4-5-12)24(14)13-6-7-13/h11-13,15H,3-10H2,1-2H3/t11-,15+/m1/s1
InChIKeyXRUODHKOJPNMRX-ABAIWWIYSA-N
MW358.45 g/mol
LogP2.01
Rot. Bonds6

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

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one (PubChem CID 129007192) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
PubChem CID129007192
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2OCC[C@H]2C)nn(Cc2nnc(C3CC3)n2C2CC2)c1=O
InChIInChI=1S/C18H26N6O2/c1-3-22-17(15-11(2)8-9-26-15)21-23(18(22)25)10-14-19-20-16(12-4-5-12)24(14)13-6-7-13/h11-13,15H,3-10H2,1-2H3/t11-,15+/m1/s1
InChIKeyXRUODHKOJPNMRX-ABAIWWIYSA-N
XLogP2.01
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

4-ethyl-2-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
CID 128996364
4-ethyl-2-(3-hydroxypropyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
CID 129002523
2-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
CID 154753535
4-ethyl-2-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
CID 129336229
2-[4-ethyl-3-[(2S,3R)-3-methyloxolan-2-yl]-5-oxo-1,2,4-triazol-1-yl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide
CID 128995944
4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]-1,2,4-triazol-3-one
CID 129001416
2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
CID 129007225
3-(bromomethyl)-4-methyl-5-(3-methyloxolan-2-yl)-1,2,4-triazole
CID 115399909
4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
CID 72861012
4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-piperidin-4-ylpiperidine
CID 70714688
(2S)-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-2-(1-ethylpyrazol-4-yl)morpholine
CID 124622467
4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine
CID 72868615

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one (CID 129007192) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one is CCn1c([C@H]2OCC[C@H]2C)nn(Cc2nnc(C3CC3)n2C2CC2)c1=O.
What is the InChIKey of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
The InChIKey is XRUODHKOJPNMRX-ABAIWWIYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-3-22-17(15-11(2)8-9-26-15)21-23(18(22)25)10-14-19-20-16(12-4-5-12)24(14)13-6-7-13/h11-13,15H,3-10H2,1-2H3/t11-,15+/m1/s1.
What are the key properties of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one has a molecular weight of 358.45 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 129007192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).