5-cyclopropyl-3-[4-(oxiran-2-ylmethoxy)phenyl]-1-propan-2-yl-1,2,4-triazole

C17H21N3O2 — CID 162704756

IUPAC5-cyclopropyl-3-[4-(oxiran-2-ylmethoxy)phenyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1nc(-c2ccc(OCC3CO3)cc2)nc1C1CC1
InChIInChI=1S/C17H21N3O2/c1-11(2)20-17(13-3-4-13)18-16(19-20)12-5-7-14(8-6-12)21-9-15-10-22-15/h5-8,11,13,15H,3-4,9-10H2,1-2H3
InChIKeyQQRQNIMSRGYXIU-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.18
Rot. Bonds6

About 5-cyclopropyl-3-[4-(oxiran-2-ylmethoxy)phenyl]-1-propan-2-yl-1,2,4-triazole

5-cyclopropyl-3-[4-(oxiran-2-ylmethoxy)phenyl]-1-propan-2-yl-1,2,4-triazole (PubChem CID 162704756) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 5-cyclopropyl-3-[4-(oxiran-2-ylmethoxy)phenyl]-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-cyclopropyl-3-[4-(oxiran-2-ylmethoxy)phenyl]-1-propan-2-yl-1,2,4-triazole
PubChem CID162704756
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name5-cyclopropyl-3-[4-(oxiran-2-ylmethoxy)phenyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1nc(-c2ccc(OCC3CO3)cc2)nc1C1CC1
InChIInChI=1S/C17H21N3O2/c1-11(2)20-17(13-3-4-13)18-16(19-20)12-5-7-14(8-6-12)21-9-15-10-22-15/h5-8,11,13,15H,3-4,9-10H2,1-2H3
InChIKeyQQRQNIMSRGYXIU-UHFFFAOYSA-N
XLogP3.18
TPSA52.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidine
CID 59790994
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
5-methyl-2-[4-(oxiran-2-ylmethoxy)phenyl]pyridine
CID 59790923
ethoxyethane;2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 88710834
2-[(4-methylphenoxy)methyl]oxirane;propane
CID 90972730
2-[[4-(2-methoxyethoxymethoxy)phenoxy]methyl]oxirane
CID 74928009
2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenoxy]methyl]oxirane
CID 123506072
2-[[4-(1-methoxyethoxymethoxy)phenoxy]methyl]oxirane
CID 22557777
3-[4-(oxiran-2-ylmethoxy)phenyl]-5-(oxolan-2-yl)-1,2,4-oxadiazole
CID 146098585
2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane;3,3,5-trimethylheptane
CID 145004812
[2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidin-5-yl] 4-(oxiran-2-ylmethoxy)benzoate
CID 59791065
butane;2-[(4-methylphenoxy)methyl]oxirane
CID 91527054

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[4-(oxiran-2-ylmethoxy)phenyl]-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-cyclopropyl-3-[4-(oxiran-2-ylmethoxy)phenyl]-1-propan-2-yl-1,2,4-triazole (CID 162704756) is 5-cyclopropyl-3-[4-(oxiran-2-ylmethoxy)phenyl]-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-cyclopropyl-3-[4-(oxiran-2-ylmethoxy)phenyl]-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-cyclopropyl-3-[4-(oxiran-2-ylmethoxy)phenyl]-1-propan-2-yl-1,2,4-triazole is CC(C)n1nc(-c2ccc(OCC3CO3)cc2)nc1C1CC1.
What is the InChIKey of 5-cyclopropyl-3-[4-(oxiran-2-ylmethoxy)phenyl]-1-propan-2-yl-1,2,4-triazole?
The InChIKey is QQRQNIMSRGYXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-11(2)20-17(13-3-4-13)18-16(19-20)12-5-7-14(8-6-12)21-9-15-10-22-15/h5-8,11,13,15H,3-4,9-10H2,1-2H3.
What are the key properties of 5-cyclopropyl-3-[4-(oxiran-2-ylmethoxy)phenyl]-1-propan-2-yl-1,2,4-triazole?
5-cyclopropyl-3-[4-(oxiran-2-ylmethoxy)phenyl]-1-propan-2-yl-1,2,4-triazole has a molecular weight of 299.37 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[4-(oxiran-2-ylmethoxy)phenyl]-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 162704756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).