1-[2-(2,4-dichlorophenyl)-2-methoxy-2-pentoxyethyl]-1,2,4-triazole

C16H21Cl2N3O2 — CID 89130546

IUPAC1-[2-(2,4-dichlorophenyl)-2-methoxy-2-pentoxyethyl]-1,2,4-triazole
SMILESCCCCCOC(Cn1cncn1)(OC)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H21Cl2N3O2/c1-3-4-5-8-23-16(22-2,10-21-12-19-11-20-21)14-7-6-13(17)9-15(14)18/h6-7,9,11-12H,3-5,8,10H2,1-2H3
InChIKeyGEKBUTHWLLQBBV-UHFFFAOYSA-N
MW358.27 g/mol
LogP4.29
Rot. Bonds9

About 1-[2-(2,4-dichlorophenyl)-2-methoxy-2-pentoxyethyl]-1,2,4-triazole

1-[2-(2,4-dichlorophenyl)-2-methoxy-2-pentoxyethyl]-1,2,4-triazole (PubChem CID 89130546) has the molecular formula C16H21Cl2N3O2 and a molecular weight of 358.27 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)-2-methoxy-2-pentoxyethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)-2-methoxy-2-pentoxyethyl]-1,2,4-triazole
PubChem CID89130546
Molecular FormulaC16H21Cl2N3O2
Molecular Weight358.27 g/mol
Exact Mass357.10
IUPAC Name1-[2-(2,4-dichlorophenyl)-2-methoxy-2-pentoxyethyl]-1,2,4-triazole
SMILESCCCCCOC(Cn1cncn1)(OC)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H21Cl2N3O2/c1-3-4-5-8-23-16(22-2,10-21-12-19-11-20-21)14-7-6-13(17)9-15(14)18/h6-7,9,11-12H,3-5,8,10H2,1-2H3
InChIKeyGEKBUTHWLLQBBV-UHFFFAOYSA-N
XLogP4.29
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)non-3-yn-2-ol
CID 101407238
1-[3-butoxy-2-(2,4-dichlorophenyl)-2-phenylmethoxypropyl]-1,2,4-triazole
CID 70465829
2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13305463
(1R,2R)-2-(2,4-dichlorophenyl)-1-methoxy-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 6482146
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 67832646
1-[(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-methoxypropyl]-1,2,4-triazole
CID 90240272
2-(2,4-dichlorophenyl)-2-methoxy-2-(3-methoxypropoxy)ethanamine
CID 144898026
1-[2-(2,4-dichlorophenyl)-2-ethoxyhept-6-en-3-ynyl]-1,2,4-triazole
CID 71323960
(2R,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 139826164
(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 57016379
(E)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbut-3-en-2-ol
CID 14747893
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 3007572

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-methoxy-2-pentoxyethyl]-1,2,4-triazole?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-methoxy-2-pentoxyethyl]-1,2,4-triazole (CID 89130546) is 1-[2-(2,4-dichlorophenyl)-2-methoxy-2-pentoxyethyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)-2-methoxy-2-pentoxyethyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)-2-methoxy-2-pentoxyethyl]-1,2,4-triazole is CCCCCOC(Cn1cncn1)(OC)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)-2-methoxy-2-pentoxyethyl]-1,2,4-triazole?
The InChIKey is GEKBUTHWLLQBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O2/c1-3-4-5-8-23-16(22-2,10-21-12-19-11-20-21)14-7-6-13(17)9-15(14)18/h6-7,9,11-12H,3-5,8,10H2,1-2H3.
What are the key properties of 1-[2-(2,4-dichlorophenyl)-2-methoxy-2-pentoxyethyl]-1,2,4-triazole?
1-[2-(2,4-dichlorophenyl)-2-methoxy-2-pentoxyethyl]-1,2,4-triazole has a molecular weight of 358.27 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)-2-methoxy-2-pentoxyethyl]-1,2,4-triazole is sourced from PubChem (CID 89130546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).