1,3-bis(4-tert-butyltriazol-1-yl)-2-(4-fluorophenyl)propan-2-ol

C21H29FN6O — CID 137350375

IUPAC1,3-bis(4-tert-butyltriazol-1-yl)-2-(4-fluorophenyl)propan-2-ol
SMILESCC(C)(C)c1cn(CC(O)(Cn2cc(C(C)(C)C)nn2)c2ccc(F)cc2)nn1
InChIInChI=1S/C21H29FN6O/c1-19(2,3)17-11-27(25-23-17)13-21(29,15-7-9-16(22)10-8-15)14-28-12-18(24-26-28)20(4,5)6/h7-12,29H,13-14H2,1-6H3
InChIKeyIAFPYEGNTQVAQN-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.19
Rot. Bonds5

About 1,3-bis(4-tert-butyltriazol-1-yl)-2-(4-fluorophenyl)propan-2-ol

1,3-bis(4-tert-butyltriazol-1-yl)-2-(4-fluorophenyl)propan-2-ol (PubChem CID 137350375) has the molecular formula C21H29FN6O and a molecular weight of 400.50 g/mol. Its IUPAC name is 1,3-bis(4-tert-butyltriazol-1-yl)-2-(4-fluorophenyl)propan-2-ol.

Molecular Properties

Compound Name1,3-bis(4-tert-butyltriazol-1-yl)-2-(4-fluorophenyl)propan-2-ol
PubChem CID137350375
Molecular FormulaC21H29FN6O
Molecular Weight400.50 g/mol
Exact Mass400.24
IUPAC Name1,3-bis(4-tert-butyltriazol-1-yl)-2-(4-fluorophenyl)propan-2-ol
SMILESCC(C)(C)c1cn(CC(O)(Cn2cc(C(C)(C)C)nn2)c2ccc(F)cc2)nn1
InChIInChI=1S/C21H29FN6O/c1-19(2,3)17-11-27(25-23-17)13-21(29,15-7-9-16(22)10-8-15)14-28-12-18(24-26-28)20(4,5)6/h7-12,29H,13-14H2,1-6H3
InChIKeyIAFPYEGNTQVAQN-UHFFFAOYSA-N
XLogP3.19
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-tert-butyltriazol-1-yl)-2-(4-fluorophenyl)propan-2-ol?
The IUPAC name of 1,3-bis(4-tert-butyltriazol-1-yl)-2-(4-fluorophenyl)propan-2-ol (CID 137350375) is 1,3-bis(4-tert-butyltriazol-1-yl)-2-(4-fluorophenyl)propan-2-ol.
What is the SMILES notation for 1,3-bis(4-tert-butyltriazol-1-yl)-2-(4-fluorophenyl)propan-2-ol?
The canonical SMILES for 1,3-bis(4-tert-butyltriazol-1-yl)-2-(4-fluorophenyl)propan-2-ol is CC(C)(C)c1cn(CC(O)(Cn2cc(C(C)(C)C)nn2)c2ccc(F)cc2)nn1.
What is the InChIKey of 1,3-bis(4-tert-butyltriazol-1-yl)-2-(4-fluorophenyl)propan-2-ol?
The InChIKey is IAFPYEGNTQVAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O/c1-19(2,3)17-11-27(25-23-17)13-21(29,15-7-9-16(22)10-8-15)14-28-12-18(24-26-28)20(4,5)6/h7-12,29H,13-14H2,1-6H3.
What are the key properties of 1,3-bis(4-tert-butyltriazol-1-yl)-2-(4-fluorophenyl)propan-2-ol?
1,3-bis(4-tert-butyltriazol-1-yl)-2-(4-fluorophenyl)propan-2-ol has a molecular weight of 400.50 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-tert-butyltriazol-1-yl)-2-(4-fluorophenyl)propan-2-ol is sourced from PubChem (CID 137350375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).