3-tert-butyl-5-(oxan-4-yl)-4-propan-2-yl-1,2,4-triazole

C14H25N3O — CID 59485489

IUPAC3-tert-butyl-5-(oxan-4-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(C2CCOCC2)nnc1C(C)(C)C
InChIInChI=1S/C14H25N3O/c1-10(2)17-12(11-6-8-18-9-7-11)15-16-13(17)14(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyNZMZZZRTNSVMIO-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.05
Rot. Bonds2

About 3-tert-butyl-5-(oxan-4-yl)-4-propan-2-yl-1,2,4-triazole

3-tert-butyl-5-(oxan-4-yl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 59485489) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-tert-butyl-5-(oxan-4-yl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-(oxan-4-yl)-4-propan-2-yl-1,2,4-triazole
PubChem CID59485489
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name3-tert-butyl-5-(oxan-4-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(C2CCOCC2)nnc1C(C)(C)C
InChIInChI=1S/C14H25N3O/c1-10(2)17-12(11-6-8-18-9-7-11)15-16-13(17)14(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyNZMZZZRTNSVMIO-UHFFFAOYSA-N
XLogP3.05
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

4-Methoxy-1-[4-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidine
CID 136541707
5-(Oxan-4-yl)-1-propan-2-yl-1,2,4-triazole
CID 67734820
3-(3-Methoxypropyl)-4-methyl-5-propan-2-yl-1,2,4-triazole
CID 68301577
4-Methyl-3-(oxan-4-yl)-1,2,4-triazole
CID 115395424
4-Methyl-3-methylsulfanyl-5-(oxan-4-yl)-1,2,4-triazole
CID 121304422
Ethane;1-methyl-5-(oxan-4-yl)-1,2,4-triazole
CID 143941238
4-(Oxan-4-yl)-3-propan-2-yl-1,2,4-triazole
CID 146430980
1,3-Dimethyl-5-(oxan-4-yl)-1,2,4-triazole
CID 146512062
5-[4-[4-Methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butyl]-5-azaspiro[2.4]heptane
CID 156448060
3,4-Dimethyl-5-(oxan-4-yl)-1,2,4-triazole
CID 163912660
5-Ethyl-1-methyl-3-(oxan-4-yl)-1,2,4-triazole
CID 170573332
5-Tert-butyl-1-methyl-3-(oxan-4-yl)-1,2,4-triazole
CID 170573421

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(oxan-4-yl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-(oxan-4-yl)-4-propan-2-yl-1,2,4-triazole (CID 59485489) is 3-tert-butyl-5-(oxan-4-yl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-(oxan-4-yl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-(oxan-4-yl)-4-propan-2-yl-1,2,4-triazole is CC(C)n1c(C2CCOCC2)nnc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5-(oxan-4-yl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is NZMZZZRTNSVMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-10(2)17-12(11-6-8-18-9-7-11)15-16-13(17)14(3,4)5/h10-11H,6-9H2,1-5H3.
What are the key properties of 3-tert-butyl-5-(oxan-4-yl)-4-propan-2-yl-1,2,4-triazole?
3-tert-butyl-5-(oxan-4-yl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 251.37 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(oxan-4-yl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 59485489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).