1-tert-butyl-5-[1-(methoxymethyl)cyclopropyl]-3-(oxan-4-yl)-1,2,4-triazole

C16H27N3O2 — CID 74233866

IUPAC1-tert-butyl-5-[1-(methoxymethyl)cyclopropyl]-3-(oxan-4-yl)-1,2,4-triazole
SMILESCOCC1(c2nc(C3CCOCC3)nn2C(C)(C)C)CC1
InChIInChI=1S/C16H27N3O2/c1-15(2,3)19-14(16(7-8-16)11-20-4)17-13(18-19)12-5-9-21-10-6-12/h12H,5-11H2,1-4H3
InChIKeyKTQOQCLMRVQTJF-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.61
Rot. Bonds4

About 1-tert-butyl-5-[1-(methoxymethyl)cyclopropyl]-3-(oxan-4-yl)-1,2,4-triazole

1-tert-butyl-5-[1-(methoxymethyl)cyclopropyl]-3-(oxan-4-yl)-1,2,4-triazole (PubChem CID 74233866) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-tert-butyl-5-[1-(methoxymethyl)cyclopropyl]-3-(oxan-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-tert-butyl-5-[1-(methoxymethyl)cyclopropyl]-3-(oxan-4-yl)-1,2,4-triazole
PubChem CID74233866
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-tert-butyl-5-[1-(methoxymethyl)cyclopropyl]-3-(oxan-4-yl)-1,2,4-triazole
SMILESCOCC1(c2nc(C3CCOCC3)nn2C(C)(C)C)CC1
InChIInChI=1S/C16H27N3O2/c1-15(2,3)19-14(16(7-8-16)11-20-4)17-13(18-19)12-5-9-21-10-6-12/h12H,5-11H2,1-4H3
InChIKeyKTQOQCLMRVQTJF-UHFFFAOYSA-N
XLogP2.61
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-tert-butyl-5-[1-(methoxymethyl)cyclopropyl]-3-(oxan-4-yl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[1-(methoxymethyl)cyclopropyl]-3-(oxan-4-yl)-1,2,4-triazole?
The IUPAC name of 1-tert-butyl-5-[1-(methoxymethyl)cyclopropyl]-3-(oxan-4-yl)-1,2,4-triazole (CID 74233866) is 1-tert-butyl-5-[1-(methoxymethyl)cyclopropyl]-3-(oxan-4-yl)-1,2,4-triazole.
What is the SMILES notation for 1-tert-butyl-5-[1-(methoxymethyl)cyclopropyl]-3-(oxan-4-yl)-1,2,4-triazole?
The canonical SMILES for 1-tert-butyl-5-[1-(methoxymethyl)cyclopropyl]-3-(oxan-4-yl)-1,2,4-triazole is COCC1(c2nc(C3CCOCC3)nn2C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-5-[1-(methoxymethyl)cyclopropyl]-3-(oxan-4-yl)-1,2,4-triazole?
The InChIKey is KTQOQCLMRVQTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-15(2,3)19-14(16(7-8-16)11-20-4)17-13(18-19)12-5-9-21-10-6-12/h12H,5-11H2,1-4H3.
What are the key properties of 1-tert-butyl-5-[1-(methoxymethyl)cyclopropyl]-3-(oxan-4-yl)-1,2,4-triazole?
1-tert-butyl-5-[1-(methoxymethyl)cyclopropyl]-3-(oxan-4-yl)-1,2,4-triazole has a molecular weight of 293.41 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[1-(methoxymethyl)cyclopropyl]-3-(oxan-4-yl)-1,2,4-triazole is sourced from PubChem (CID 74233866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).