1-tert-butyl-5-(methoxymethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazole

C17H23N3O — CID 72863705

IUPAC1-tert-butyl-5-(methoxymethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazole
SMILESCOCc1nc(C2(c3ccccc3)CC2)nn1C(C)(C)C
InChIInChI=1S/C17H23N3O/c1-16(2,3)20-14(12-21-4)18-15(19-20)17(10-11-17)13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3
InChIKeyRXIVPIHURSCPDT-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.26
Rot. Bonds4

About 1-tert-butyl-5-(methoxymethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazole

1-tert-butyl-5-(methoxymethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazole (PubChem CID 72863705) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-tert-butyl-5-(methoxymethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-tert-butyl-5-(methoxymethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazole
PubChem CID72863705
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name1-tert-butyl-5-(methoxymethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazole
SMILESCOCc1nc(C2(c3ccccc3)CC2)nn1C(C)(C)C
InChIInChI=1S/C17H23N3O/c1-16(2,3)20-14(12-21-4)18-15(19-20)17(10-11-17)13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3
InChIKeyRXIVPIHURSCPDT-UHFFFAOYSA-N
XLogP3.26
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-6-(methoxymethyl)-2-(1-phenylcyclobutyl)pyrimidin-4-amine
CID 66298979
2-[5-(azepan-1-ylmethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]ethanol
CID 131910105
6-(1-phenylcyclopropyl)-1,3,5-triazine-2,4-diamine
CID 112681528
ethyl 1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole-3-carboxylate
CID 63381973
4-tert-butyl-6-chloro-2-(1-phenylcyclopropyl)pyrimidine
CID 63079657
2-methyl-1-[5-(oxolan-3-yl)-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 131897270
4-tert-butyl-6-(1-phenylcyclobutyl)-1,3,5-triazin-2-amine
CID 63867465
N-ethyl-3-(1-phenylcyclopropyl)-1,2,4-thiadiazol-5-amine
CID 65268520
5-methyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazole
CID 62879883
2,3-difluoro-1-(methoxymethoxy)-4-phenylbicyclo[2.2.2]oct-2-ene
CID 59481098
(1S,2S)-2-methyl-1-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900094
4-(1-phenylcyclobutyl)-6-propyl-1,3,5-triazin-2-amine
CID 63867893

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(methoxymethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazole?
The IUPAC name of 1-tert-butyl-5-(methoxymethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazole (CID 72863705) is 1-tert-butyl-5-(methoxymethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazole.
What is the SMILES notation for 1-tert-butyl-5-(methoxymethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazole?
The canonical SMILES for 1-tert-butyl-5-(methoxymethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazole is COCc1nc(C2(c3ccccc3)CC2)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-(methoxymethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazole?
The InChIKey is RXIVPIHURSCPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-16(2,3)20-14(12-21-4)18-15(19-20)17(10-11-17)13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3.
What are the key properties of 1-tert-butyl-5-(methoxymethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazole?
1-tert-butyl-5-(methoxymethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazole has a molecular weight of 285.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(methoxymethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazole is sourced from PubChem (CID 72863705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).