2,6-dimethyl-4-(3-phenyltriazol-4-yl)heptan-4-ol

C17H25N3O — CID 114865283

IUPAC2,6-dimethyl-4-(3-phenyltriazol-4-yl)heptan-4-ol
SMILESCC(C)CC(O)(CC(C)C)c1cnnn1-c1ccccc1
InChIInChI=1S/C17H25N3O/c1-13(2)10-17(21,11-14(3)4)16-12-18-19-20(16)15-8-6-5-7-9-15/h5-9,12-14,21H,10-11H2,1-4H3
InChIKeyDVSLORBBGVVGAN-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.55
Rot. Bonds6

About 2,6-dimethyl-4-(3-phenyltriazol-4-yl)heptan-4-ol

2,6-dimethyl-4-(3-phenyltriazol-4-yl)heptan-4-ol (PubChem CID 114865283) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2,6-dimethyl-4-(3-phenyltriazol-4-yl)heptan-4-ol.

Molecular Properties

Compound Name2,6-dimethyl-4-(3-phenyltriazol-4-yl)heptan-4-ol
PubChem CID114865283
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2,6-dimethyl-4-(3-phenyltriazol-4-yl)heptan-4-ol
SMILESCC(C)CC(O)(CC(C)C)c1cnnn1-c1ccccc1
InChIInChI=1S/C17H25N3O/c1-13(2)10-17(21,11-14(3)4)16-12-18-19-20(16)15-8-6-5-7-9-15/h5-9,12-14,21H,10-11H2,1-4H3
InChIKeyDVSLORBBGVVGAN-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-(3-phenyltriazol-4-yl)pentan-2-ol
CID 114685496
2,6-dimethyl-4-(2-phenylpyrazol-3-yl)heptan-4-ol
CID 107330039
4-(2-methylpropylamino)-2-(3-phenyltriazol-4-yl)butan-2-ol
CID 114691263
2-methyl-2-(3-phenyltriazol-4-yl)propanoic acid
CID 114690024
3-methyl-3-(3-phenyltriazol-4-yl)butanoic acid
CID 114691347
1-ethoxy-2-(3-phenyltriazol-4-yl)propan-2-ol
CID 114685504
3-methyl-3-(3-phenyltriazol-4-yl)-N-propan-2-ylbutan-1-amine
CID 114691507
5-(3-bromobutyl)-1-phenyltriazole
CID 114690605
N,2-dimethyl-3-(3-phenyltriazol-4-yl)propan-1-amine
CID 114690435
2-methylsulfonyl-1-(3-phenyltriazol-4-yl)propan-1-ol
CID 115835918
1-(3-phenyltriazol-4-yl)pentan-3-ol
CID 114690535
2-(2-methylphenyl)-1-(3-phenyltriazol-4-yl)ethanol
CID 114686363

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(3-phenyltriazol-4-yl)heptan-4-ol?
The IUPAC name of 2,6-dimethyl-4-(3-phenyltriazol-4-yl)heptan-4-ol (CID 114865283) is 2,6-dimethyl-4-(3-phenyltriazol-4-yl)heptan-4-ol.
What is the SMILES notation for 2,6-dimethyl-4-(3-phenyltriazol-4-yl)heptan-4-ol?
The canonical SMILES for 2,6-dimethyl-4-(3-phenyltriazol-4-yl)heptan-4-ol is CC(C)CC(O)(CC(C)C)c1cnnn1-c1ccccc1.
What is the InChIKey of 2,6-dimethyl-4-(3-phenyltriazol-4-yl)heptan-4-ol?
The InChIKey is DVSLORBBGVVGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-13(2)10-17(21,11-14(3)4)16-12-18-19-20(16)15-8-6-5-7-9-15/h5-9,12-14,21H,10-11H2,1-4H3.
What are the key properties of 2,6-dimethyl-4-(3-phenyltriazol-4-yl)heptan-4-ol?
2,6-dimethyl-4-(3-phenyltriazol-4-yl)heptan-4-ol has a molecular weight of 287.41 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(3-phenyltriazol-4-yl)heptan-4-ol is sourced from PubChem (CID 114865283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).