7-[1-(2-chlorophenyl)ethoxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol

C19H28ClN3O2 — CID 67230047

IUPAC7-[1-(2-chlorophenyl)ethoxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol
SMILESCC(OCCCC(C(O)C(C)(C)C)n1cncn1)c1ccccc1Cl
InChIInChI=1S/C19H28ClN3O2/c1-14(15-8-5-6-9-16(15)20)25-11-7-10-17(18(24)19(2,3)4)23-13-21-12-22-23/h5-6,8-9,12-14,17-18,24H,7,10-11H2,1-4H3
InChIKeyMICWAACXDPVNLD-UHFFFAOYSA-N
MW365.91 g/mol
LogP4.44
Rot. Bonds8

About 7-[1-(2-chlorophenyl)ethoxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol

7-[1-(2-chlorophenyl)ethoxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol (PubChem CID 67230047) has the molecular formula C19H28ClN3O2 and a molecular weight of 365.91 g/mol. Its IUPAC name is 7-[1-(2-chlorophenyl)ethoxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol.

Molecular Properties

Compound Name7-[1-(2-chlorophenyl)ethoxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol
PubChem CID67230047
Molecular FormulaC19H28ClN3O2
Molecular Weight365.91 g/mol
Exact Mass365.19
IUPAC Name7-[1-(2-chlorophenyl)ethoxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol
SMILESCC(OCCCC(C(O)C(C)(C)C)n1cncn1)c1ccccc1Cl
InChIInChI=1S/C19H28ClN3O2/c1-14(15-8-5-6-9-16(15)20)25-11-7-10-17(18(24)19(2,3)4)23-13-21-12-22-23/h5-6,8-9,12-14,17-18,24H,7,10-11H2,1-4H3
InChIKeyMICWAACXDPVNLD-UHFFFAOYSA-N
XLogP4.44
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 54.44
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 7-[1-(2-chlorophenyl)ethoxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol?
The IUPAC name of 7-[1-(2-chlorophenyl)ethoxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol (CID 67230047) is 7-[1-(2-chlorophenyl)ethoxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol.
What is the SMILES notation for 7-[1-(2-chlorophenyl)ethoxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol?
The canonical SMILES for 7-[1-(2-chlorophenyl)ethoxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol is CC(OCCCC(C(O)C(C)(C)C)n1cncn1)c1ccccc1Cl.
What is the InChIKey of 7-[1-(2-chlorophenyl)ethoxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol?
The InChIKey is MICWAACXDPVNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2/c1-14(15-8-5-6-9-16(15)20)25-11-7-10-17(18(24)19(2,3)4)23-13-21-12-22-23/h5-6,8-9,12-14,17-18,24H,7,10-11H2,1-4H3.
What are the key properties of 7-[1-(2-chlorophenyl)ethoxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol?
7-[1-(2-chlorophenyl)ethoxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol has a molecular weight of 365.91 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(2-chlorophenyl)ethoxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol is sourced from PubChem (CID 67230047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).