1-[3-tert-butyl-2-methoxy-5-(1-methylcyclopropyl)phenyl]-1,2,4-triazole

C17H23N3O — CID 58980647

IUPAC1-[3-tert-butyl-2-methoxy-5-(1-methylcyclopropyl)phenyl]-1,2,4-triazole
SMILESCOc1c(-n2cncn2)cc(C2(C)CC2)cc1C(C)(C)C
InChIInChI=1S/C17H23N3O/c1-16(2,3)13-8-12(17(4)6-7-17)9-14(15(13)21-5)20-11-18-10-19-20/h8-11H,6-7H2,1-5H3
InChIKeyOVLOJUZXUVATJW-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.62
Rot. Bonds3

About 1-[3-tert-butyl-2-methoxy-5-(1-methylcyclopropyl)phenyl]-1,2,4-triazole

1-[3-tert-butyl-2-methoxy-5-(1-methylcyclopropyl)phenyl]-1,2,4-triazole (PubChem CID 58980647) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-[3-tert-butyl-2-methoxy-5-(1-methylcyclopropyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[3-tert-butyl-2-methoxy-5-(1-methylcyclopropyl)phenyl]-1,2,4-triazole
PubChem CID58980647
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name1-[3-tert-butyl-2-methoxy-5-(1-methylcyclopropyl)phenyl]-1,2,4-triazole
SMILESCOc1c(-n2cncn2)cc(C2(C)CC2)cc1C(C)(C)C
InChIInChI=1S/C17H23N3O/c1-16(2,3)13-8-12(17(4)6-7-17)9-14(15(13)21-5)20-11-18-10-19-20/h8-11H,6-7H2,1-5H3
InChIKeyOVLOJUZXUVATJW-UHFFFAOYSA-N
XLogP3.62
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-2-methoxy-5-(1-methylcyclopropyl)phenyl]-1,2,4-triazole?
The IUPAC name of 1-[3-tert-butyl-2-methoxy-5-(1-methylcyclopropyl)phenyl]-1,2,4-triazole (CID 58980647) is 1-[3-tert-butyl-2-methoxy-5-(1-methylcyclopropyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[3-tert-butyl-2-methoxy-5-(1-methylcyclopropyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 1-[3-tert-butyl-2-methoxy-5-(1-methylcyclopropyl)phenyl]-1,2,4-triazole is COc1c(-n2cncn2)cc(C2(C)CC2)cc1C(C)(C)C.
What is the InChIKey of 1-[3-tert-butyl-2-methoxy-5-(1-methylcyclopropyl)phenyl]-1,2,4-triazole?
The InChIKey is OVLOJUZXUVATJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-16(2,3)13-8-12(17(4)6-7-17)9-14(15(13)21-5)20-11-18-10-19-20/h8-11H,6-7H2,1-5H3.
What are the key properties of 1-[3-tert-butyl-2-methoxy-5-(1-methylcyclopropyl)phenyl]-1,2,4-triazole?
1-[3-tert-butyl-2-methoxy-5-(1-methylcyclopropyl)phenyl]-1,2,4-triazole has a molecular weight of 285.39 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-2-methoxy-5-(1-methylcyclopropyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 58980647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).