7-(3-chlorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)heptan-3-ol

C18H26ClN3O2 — CID 66978422

IUPAC7-(3-chlorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)heptan-3-ol
SMILESCC(C)(C)C(O)(CCCCOc1cccc(Cl)c1)Cn1cncn1
InChIInChI=1S/C18H26ClN3O2/c1-17(2,3)18(23,12-22-14-20-13-21-22)9-4-5-10-24-16-8-6-7-15(19)11-16/h6-8,11,13-14,23H,4-5,9-10,12H2,1-3H3
InChIKeyNRTKRFUIVQWMPB-UHFFFAOYSA-N
MW351.88 g/mol
LogP3.96
Rot. Bonds8

About 7-(3-chlorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)heptan-3-ol

7-(3-chlorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)heptan-3-ol (PubChem CID 66978422) has the molecular formula C18H26ClN3O2 and a molecular weight of 351.88 g/mol. Its IUPAC name is 7-(3-chlorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)heptan-3-ol.

Molecular Properties

Compound Name7-(3-chlorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)heptan-3-ol
PubChem CID66978422
Molecular FormulaC18H26ClN3O2
Molecular Weight351.88 g/mol
Exact Mass351.17
IUPAC Name7-(3-chlorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)heptan-3-ol
SMILESCC(C)(C)C(O)(CCCCOc1cccc(Cl)c1)Cn1cncn1
InChIInChI=1S/C18H26ClN3O2/c1-17(2,3)18(23,12-22-14-20-13-21-22)9-4-5-10-24-16-8-6-7-15(19)11-16/h6-8,11,13-14,23H,4-5,9-10,12H2,1-3H3
InChIKeyNRTKRFUIVQWMPB-UHFFFAOYSA-N
XLogP3.96
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 53.96
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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Related Compounds

6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 141305889
1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 15917745
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
CID 3007709
1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
CID 66854163
1-(4-chloro-2-methylphenyl)-4,4-difluoro-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 151096062
1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 12763631
1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 14328584
1-(4-chlorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 14369948
6-(3-chlorophenoxy)-2,2-dimethylhexanimidamide
CID 106712293
2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol
CID 57249725
5-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)pentan-2-one
CID 13269108
1-[3-[3-(4-chlorophenoxy)propoxy]phenyl]-1,2,4-triazole
CID 166214261

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)heptan-3-ol?
The IUPAC name of 7-(3-chlorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)heptan-3-ol (CID 66978422) is 7-(3-chlorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)heptan-3-ol.
What is the SMILES notation for 7-(3-chlorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)heptan-3-ol?
The canonical SMILES for 7-(3-chlorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)heptan-3-ol is CC(C)(C)C(O)(CCCCOc1cccc(Cl)c1)Cn1cncn1.
What is the InChIKey of 7-(3-chlorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)heptan-3-ol?
The InChIKey is NRTKRFUIVQWMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O2/c1-17(2,3)18(23,12-22-14-20-13-21-22)9-4-5-10-24-16-8-6-7-15(19)11-16/h6-8,11,13-14,23H,4-5,9-10,12H2,1-3H3.
What are the key properties of 7-(3-chlorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)heptan-3-ol?
7-(3-chlorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)heptan-3-ol has a molecular weight of 351.88 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)heptan-3-ol is sourced from PubChem (CID 66978422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).