2,2,5-trimethyl-3-[(4-phenylphenoxy)-(1,2,4-triazol-1-yl)methyl]hexan-3-ol

C24H31N3O2 — CID 70544573

IUPAC2,2,5-trimethyl-3-[(4-phenylphenoxy)-(1,2,4-triazol-1-yl)methyl]hexan-3-ol
SMILESCC(C)CC(O)(C(Oc1ccc(-c2ccccc2)cc1)n1cncn1)C(C)(C)C
InChIInChI=1S/C24H31N3O2/c1-18(2)15-24(28,23(3,4)5)22(27-17-25-16-26-27)29-21-13-11-20(12-14-21)19-9-7-6-8-10-19/h6-14,16-18,22,28H,15H2,1-5H3
InChIKeyJBEJPTLARWXPRW-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.35
Rot. Bonds7

About 2,2,5-trimethyl-3-[(4-phenylphenoxy)-(1,2,4-triazol-1-yl)methyl]hexan-3-ol

2,2,5-trimethyl-3-[(4-phenylphenoxy)-(1,2,4-triazol-1-yl)methyl]hexan-3-ol (PubChem CID 70544573) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2,2,5-trimethyl-3-[(4-phenylphenoxy)-(1,2,4-triazol-1-yl)methyl]hexan-3-ol.

Molecular Properties

Compound Name2,2,5-trimethyl-3-[(4-phenylphenoxy)-(1,2,4-triazol-1-yl)methyl]hexan-3-ol
PubChem CID70544573
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name2,2,5-trimethyl-3-[(4-phenylphenoxy)-(1,2,4-triazol-1-yl)methyl]hexan-3-ol
SMILESCC(C)CC(O)(C(Oc1ccc(-c2ccccc2)cc1)n1cncn1)C(C)(C)C
InChIInChI=1S/C24H31N3O2/c1-18(2)15-24(28,23(3,4)5)22(27-17-25-16-26-27)29-21-13-11-20(12-14-21)19-9-7-6-8-10-19/h6-14,16-18,22,28H,15H2,1-5H3
InChIKeyJBEJPTLARWXPRW-UHFFFAOYSA-N
XLogP5.35
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyl-3-[(4-phenylphenoxy)-(1,2,4-triazol-1-yl)methyl]hexan-3-ol?
The IUPAC name of 2,2,5-trimethyl-3-[(4-phenylphenoxy)-(1,2,4-triazol-1-yl)methyl]hexan-3-ol (CID 70544573) is 2,2,5-trimethyl-3-[(4-phenylphenoxy)-(1,2,4-triazol-1-yl)methyl]hexan-3-ol.
What is the SMILES notation for 2,2,5-trimethyl-3-[(4-phenylphenoxy)-(1,2,4-triazol-1-yl)methyl]hexan-3-ol?
The canonical SMILES for 2,2,5-trimethyl-3-[(4-phenylphenoxy)-(1,2,4-triazol-1-yl)methyl]hexan-3-ol is CC(C)CC(O)(C(Oc1ccc(-c2ccccc2)cc1)n1cncn1)C(C)(C)C.
What is the InChIKey of 2,2,5-trimethyl-3-[(4-phenylphenoxy)-(1,2,4-triazol-1-yl)methyl]hexan-3-ol?
The InChIKey is JBEJPTLARWXPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-18(2)15-24(28,23(3,4)5)22(27-17-25-16-26-27)29-21-13-11-20(12-14-21)19-9-7-6-8-10-19/h6-14,16-18,22,28H,15H2,1-5H3.
What are the key properties of 2,2,5-trimethyl-3-[(4-phenylphenoxy)-(1,2,4-triazol-1-yl)methyl]hexan-3-ol?
2,2,5-trimethyl-3-[(4-phenylphenoxy)-(1,2,4-triazol-1-yl)methyl]hexan-3-ol has a molecular weight of 393.53 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-3-[(4-phenylphenoxy)-(1,2,4-triazol-1-yl)methyl]hexan-3-ol is sourced from PubChem (CID 70544573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).