2,2-dimethyl-7-phenyl-4-(1,2,4-triazol-1-yl)heptan-3-ol

C17H25N3O — CID 13371236

IUPAC2,2-dimethyl-7-phenyl-4-(1,2,4-triazol-1-yl)heptan-3-ol
SMILESCC(C)(C)C(O)C(CCCc1ccccc1)n1cncn1
InChIInChI=1S/C17H25N3O/c1-17(2,3)16(21)15(20-13-18-12-19-20)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,12-13,15-16,21H,7,10-11H2,1-3H3
InChIKeyLNSLPSIYXGEBNX-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.25
Rot. Bonds6

About 2,2-dimethyl-7-phenyl-4-(1,2,4-triazol-1-yl)heptan-3-ol

2,2-dimethyl-7-phenyl-4-(1,2,4-triazol-1-yl)heptan-3-ol (PubChem CID 13371236) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2,2-dimethyl-7-phenyl-4-(1,2,4-triazol-1-yl)heptan-3-ol.

Molecular Properties

Compound Name2,2-dimethyl-7-phenyl-4-(1,2,4-triazol-1-yl)heptan-3-ol
PubChem CID13371236
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2,2-dimethyl-7-phenyl-4-(1,2,4-triazol-1-yl)heptan-3-ol
SMILESCC(C)(C)C(O)C(CCCc1ccccc1)n1cncn1
InChIInChI=1S/C17H25N3O/c1-17(2,3)16(21)15(20-13-18-12-19-20)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,12-13,15-16,21H,7,10-11H2,1-3H3
InChIKeyLNSLPSIYXGEBNX-UHFFFAOYSA-N
XLogP3.25
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-phenyl-4-(1,2,4-triazol-1-yl)heptan-3-ol?
The IUPAC name of 2,2-dimethyl-7-phenyl-4-(1,2,4-triazol-1-yl)heptan-3-ol (CID 13371236) is 2,2-dimethyl-7-phenyl-4-(1,2,4-triazol-1-yl)heptan-3-ol.
What is the SMILES notation for 2,2-dimethyl-7-phenyl-4-(1,2,4-triazol-1-yl)heptan-3-ol?
The canonical SMILES for 2,2-dimethyl-7-phenyl-4-(1,2,4-triazol-1-yl)heptan-3-ol is CC(C)(C)C(O)C(CCCc1ccccc1)n1cncn1.
What is the InChIKey of 2,2-dimethyl-7-phenyl-4-(1,2,4-triazol-1-yl)heptan-3-ol?
The InChIKey is LNSLPSIYXGEBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-17(2,3)16(21)15(20-13-18-12-19-20)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,12-13,15-16,21H,7,10-11H2,1-3H3.
What are the key properties of 2,2-dimethyl-7-phenyl-4-(1,2,4-triazol-1-yl)heptan-3-ol?
2,2-dimethyl-7-phenyl-4-(1,2,4-triazol-1-yl)heptan-3-ol has a molecular weight of 287.41 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-phenyl-4-(1,2,4-triazol-1-yl)heptan-3-ol is sourced from PubChem (CID 13371236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).