(Z)-3,3-dimethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-imine

C18H22N6O2 — CID 172961635

IUPAC(Z)-3,3-dimethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-imine
SMILESCc1ccc(-c2nnc(CO/N=C(\Cn3cncn3)C(C)(C)C)o2)cc1
InChIInChI=1S/C18H22N6O2/c1-13-5-7-14(8-6-13)17-22-21-16(26-17)10-25-23-15(18(2,3)4)9-24-12-19-11-20-24/h5-8,11-12H,9-10H2,1-4H3/b23-15+
InChIKeyRVZIEPLFGBWSDX-HZHRSRAPSA-N
MW354.41 g/mol
LogP3.26
Rot. Bonds6

About (Z)-3,3-dimethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-imine

(Z)-3,3-dimethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-imine (PubChem CID 172961635) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is (Z)-3,3-dimethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-imine.

Molecular Properties

Compound Name(Z)-3,3-dimethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-imine
PubChem CID172961635
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name(Z)-3,3-dimethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-imine
SMILESCc1ccc(-c2nnc(CO/N=C(\Cn3cncn3)C(C)(C)C)o2)cc1
InChIInChI=1S/C18H22N6O2/c1-13-5-7-14(8-6-13)17-22-21-16(26-17)10-25-23-15(18(2,3)4)9-24-12-19-11-20-24/h5-8,11-12H,9-10H2,1-4H3/b23-15+
InChIKeyRVZIEPLFGBWSDX-HZHRSRAPSA-N
XLogP3.26
TPSA91.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-bis[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole
CID 102089796
N'-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-2-phenylmethoxybenzenecarboximidamide
CID 56502457
N-(2,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxyimino]acetamide
CID 76865743
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxyimino]propanedinitrile
CID 155067944
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxyimino]propanedinitrile
CID 155067987
(Z)-N-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1-methyltetrazol-5-yl)-1-phenylmethanimine
CID 155293043
(NE)-N-[3-methoxy-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-ylidene]hydroxylamine
CID 171983612
4-chloro-N'-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzenecarboximidamide
CID 24608900
1-[ethyl-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]amino]-2-methylpropan-2-ol
CID 78962061
2-[(Z)-[3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]amino]oxy-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 74221680
2-(methoxymethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 67274190
2-methyl-2-[methyl-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]amino]propan-1-ol
CID 115637974

Frequently Asked Questions

What is the IUPAC name of (Z)-3,3-dimethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-imine?
The IUPAC name of (Z)-3,3-dimethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-imine (CID 172961635) is (Z)-3,3-dimethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-imine.
What is the SMILES notation for (Z)-3,3-dimethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-imine?
The canonical SMILES for (Z)-3,3-dimethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-imine is Cc1ccc(-c2nnc(CO/N=C(\Cn3cncn3)C(C)(C)C)o2)cc1.
What is the InChIKey of (Z)-3,3-dimethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-imine?
The InChIKey is RVZIEPLFGBWSDX-HZHRSRAPSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-13-5-7-14(8-6-13)17-22-21-16(26-17)10-25-23-15(18(2,3)4)9-24-12-19-11-20-24/h5-8,11-12H,9-10H2,1-4H3/b23-15+.
What are the key properties of (Z)-3,3-dimethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-imine?
(Z)-3,3-dimethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-imine has a molecular weight of 354.41 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,3-dimethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-imine is sourced from PubChem (CID 172961635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).