1-propan-2-yl-4-propan-2-yloxy-4,5,6,7,8,9-hexahydrocycloocta[d]triazole

C14H25N3O — CID 134488425

IUPAC1-propan-2-yl-4-propan-2-yloxy-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESCC(C)OC1CCCCCc2c1nnn2C(C)C
InChIInChI=1S/C14H25N3O/c1-10(2)17-12-8-6-5-7-9-13(18-11(3)4)14(12)15-16-17/h10-11,13H,5-9H2,1-4H3
InChIKeyYGRBCBFYVMIKPB-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.44
Rot. Bonds3

About 1-propan-2-yl-4-propan-2-yloxy-4,5,6,7,8,9-hexahydrocycloocta[d]triazole

1-propan-2-yl-4-propan-2-yloxy-4,5,6,7,8,9-hexahydrocycloocta[d]triazole (PubChem CID 134488425) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 1-propan-2-yl-4-propan-2-yloxy-4,5,6,7,8,9-hexahydrocycloocta[d]triazole.

Molecular Properties

Compound Name1-propan-2-yl-4-propan-2-yloxy-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
PubChem CID134488425
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name1-propan-2-yl-4-propan-2-yloxy-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESCC(C)OC1CCCCCc2c1nnn2C(C)C
InChIInChI=1S/C14H25N3O/c1-10(2)17-12-8-6-5-7-9-13(18-11(3)4)14(12)15-16-17/h10-11,13H,5-9H2,1-4H3
InChIKeyYGRBCBFYVMIKPB-UHFFFAOYSA-N
XLogP3.44
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-propan-2-yloxy-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The IUPAC name of 1-propan-2-yl-4-propan-2-yloxy-4,5,6,7,8,9-hexahydrocycloocta[d]triazole (CID 134488425) is 1-propan-2-yl-4-propan-2-yloxy-4,5,6,7,8,9-hexahydrocycloocta[d]triazole.
What is the SMILES notation for 1-propan-2-yl-4-propan-2-yloxy-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The canonical SMILES for 1-propan-2-yl-4-propan-2-yloxy-4,5,6,7,8,9-hexahydrocycloocta[d]triazole is CC(C)OC1CCCCCc2c1nnn2C(C)C.
What is the InChIKey of 1-propan-2-yl-4-propan-2-yloxy-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The InChIKey is YGRBCBFYVMIKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-10(2)17-12-8-6-5-7-9-13(18-11(3)4)14(12)15-16-17/h10-11,13H,5-9H2,1-4H3.
What are the key properties of 1-propan-2-yl-4-propan-2-yloxy-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
1-propan-2-yl-4-propan-2-yloxy-4,5,6,7,8,9-hexahydrocycloocta[d]triazole has a molecular weight of 251.37 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-propan-2-yloxy-4,5,6,7,8,9-hexahydrocycloocta[d]triazole is sourced from PubChem (CID 134488425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).