2,2-dimethyl-8-phenoxy-4-(1,2,4-triazol-1-yl)octan-3-ol

C18H27N3O2 — CID 12806675

IUPAC2,2-dimethyl-8-phenoxy-4-(1,2,4-triazol-1-yl)octan-3-ol
SMILESCC(C)(C)C(O)C(CCCCOc1ccccc1)n1cncn1
InChIInChI=1S/C18H27N3O2/c1-18(2,3)17(22)16(21-14-19-13-20-21)11-7-8-12-23-15-9-5-4-6-10-15/h4-6,9-10,13-14,16-17,22H,7-8,11-12H2,1-3H3
InChIKeyNGHNNQKBFXDRQT-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.48
Rot. Bonds8

About 2,2-dimethyl-8-phenoxy-4-(1,2,4-triazol-1-yl)octan-3-ol

2,2-dimethyl-8-phenoxy-4-(1,2,4-triazol-1-yl)octan-3-ol (PubChem CID 12806675) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2,2-dimethyl-8-phenoxy-4-(1,2,4-triazol-1-yl)octan-3-ol.

Molecular Properties

Compound Name2,2-dimethyl-8-phenoxy-4-(1,2,4-triazol-1-yl)octan-3-ol
PubChem CID12806675
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name2,2-dimethyl-8-phenoxy-4-(1,2,4-triazol-1-yl)octan-3-ol
SMILESCC(C)(C)C(O)C(CCCCOc1ccccc1)n1cncn1
InChIInChI=1S/C18H27N3O2/c1-18(2,3)17(22)16(21-14-19-13-20-21)11-7-8-12-23-15-9-5-4-6-10-15/h4-6,9-10,13-14,16-17,22H,7-8,11-12H2,1-3H3
InChIKeyNGHNNQKBFXDRQT-UHFFFAOYSA-N
XLogP3.48
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-8-phenoxy-4-(1,2,4-triazol-1-yl)octan-3-ol?
The IUPAC name of 2,2-dimethyl-8-phenoxy-4-(1,2,4-triazol-1-yl)octan-3-ol (CID 12806675) is 2,2-dimethyl-8-phenoxy-4-(1,2,4-triazol-1-yl)octan-3-ol.
What is the SMILES notation for 2,2-dimethyl-8-phenoxy-4-(1,2,4-triazol-1-yl)octan-3-ol?
The canonical SMILES for 2,2-dimethyl-8-phenoxy-4-(1,2,4-triazol-1-yl)octan-3-ol is CC(C)(C)C(O)C(CCCCOc1ccccc1)n1cncn1.
What is the InChIKey of 2,2-dimethyl-8-phenoxy-4-(1,2,4-triazol-1-yl)octan-3-ol?
The InChIKey is NGHNNQKBFXDRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-18(2,3)17(22)16(21-14-19-13-20-21)11-7-8-12-23-15-9-5-4-6-10-15/h4-6,9-10,13-14,16-17,22H,7-8,11-12H2,1-3H3.
What are the key properties of 2,2-dimethyl-8-phenoxy-4-(1,2,4-triazol-1-yl)octan-3-ol?
2,2-dimethyl-8-phenoxy-4-(1,2,4-triazol-1-yl)octan-3-ol has a molecular weight of 317.43 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-8-phenoxy-4-(1,2,4-triazol-1-yl)octan-3-ol is sourced from PubChem (CID 12806675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).