2-methylbutan-2-yl 4-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)methyl]benzoate

C22H31N3O2 — CID 167100637

IUPAC2-methylbutan-2-yl 4-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)methyl]benzoate
SMILESCCC(C)(C)OC(=O)c1ccc(CC2CCCCCc3c2nnn3C)cc1
InChIInChI=1S/C22H31N3O2/c1-5-22(2,3)27-21(26)17-13-11-16(12-14-17)15-18-9-7-6-8-10-19-20(18)23-24-25(19)4/h11-14,18H,5-10,15H2,1-4H3
InChIKeySNFMLWPZDSPJAT-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.60
Rot. Bonds5

About 2-methylbutan-2-yl 4-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)methyl]benzoate

2-methylbutan-2-yl 4-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)methyl]benzoate (PubChem CID 167100637) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)methyl]benzoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)methyl]benzoate
PubChem CID167100637
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name2-methylbutan-2-yl 4-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)methyl]benzoate
SMILESCCC(C)(C)OC(=O)c1ccc(CC2CCCCCc3c2nnn3C)cc1
InChIInChI=1S/C22H31N3O2/c1-5-22(2,3)27-21(26)17-13-11-16(12-14-17)15-18-9-7-6-8-10-19-20(18)23-24-25(19)4/h11-14,18H,5-10,15H2,1-4H3
InChIKeySNFMLWPZDSPJAT-UHFFFAOYSA-N
XLogP4.60
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 4-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)methyl]benzoate?
The IUPAC name of 2-methylbutan-2-yl 4-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)methyl]benzoate (CID 167100637) is 2-methylbutan-2-yl 4-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)methyl]benzoate.
What is the SMILES notation for 2-methylbutan-2-yl 4-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)methyl]benzoate?
The canonical SMILES for 2-methylbutan-2-yl 4-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)methyl]benzoate is CCC(C)(C)OC(=O)c1ccc(CC2CCCCCc3c2nnn3C)cc1.
What is the InChIKey of 2-methylbutan-2-yl 4-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)methyl]benzoate?
The InChIKey is SNFMLWPZDSPJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-5-22(2,3)27-21(26)17-13-11-16(12-14-17)15-18-9-7-6-8-10-19-20(18)23-24-25(19)4/h11-14,18H,5-10,15H2,1-4H3.
What are the key properties of 2-methylbutan-2-yl 4-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)methyl]benzoate?
2-methylbutan-2-yl 4-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)methyl]benzoate has a molecular weight of 369.51 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 4-[(1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)methyl]benzoate is sourced from PubChem (CID 167100637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).