2-[3-(2,4-dichlorophenyl)-1,2,4-triazol-1-yl]hexan-2-ol

C14H17Cl2N3O — CID 23436585

IUPAC2-[3-(2,4-dichlorophenyl)-1,2,4-triazol-1-yl]hexan-2-ol
SMILESCCCCC(C)(O)n1cnc(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C14H17Cl2N3O/c1-3-4-7-14(2,20)19-9-17-13(18-19)11-6-5-10(15)8-12(11)16/h5-6,8-9,20H,3-4,7H2,1-2H3
InChIKeyCISDWKCFCOHFDW-UHFFFAOYSA-N
MW314.22 g/mol
LogP4.11
Rot. Bonds5

About 2-[3-(2,4-dichlorophenyl)-1,2,4-triazol-1-yl]hexan-2-ol

2-[3-(2,4-dichlorophenyl)-1,2,4-triazol-1-yl]hexan-2-ol (PubChem CID 23436585) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-[3-(2,4-dichlorophenyl)-1,2,4-triazol-1-yl]hexan-2-ol.

Molecular Properties

Compound Name2-[3-(2,4-dichlorophenyl)-1,2,4-triazol-1-yl]hexan-2-ol
PubChem CID23436585
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-[3-(2,4-dichlorophenyl)-1,2,4-triazol-1-yl]hexan-2-ol
SMILESCCCCC(C)(O)n1cnc(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C14H17Cl2N3O/c1-3-4-7-14(2,20)19-9-17-13(18-19)11-6-5-10(15)8-12(11)16/h5-6,8-9,20H,3-4,7H2,1-2H3
InChIKeyCISDWKCFCOHFDW-UHFFFAOYSA-N
XLogP4.11
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dichlorophenyl)-1,2,4-triazol-1-yl]hexan-2-ol?
The IUPAC name of 2-[3-(2,4-dichlorophenyl)-1,2,4-triazol-1-yl]hexan-2-ol (CID 23436585) is 2-[3-(2,4-dichlorophenyl)-1,2,4-triazol-1-yl]hexan-2-ol.
What is the SMILES notation for 2-[3-(2,4-dichlorophenyl)-1,2,4-triazol-1-yl]hexan-2-ol?
The canonical SMILES for 2-[3-(2,4-dichlorophenyl)-1,2,4-triazol-1-yl]hexan-2-ol is CCCCC(C)(O)n1cnc(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 2-[3-(2,4-dichlorophenyl)-1,2,4-triazol-1-yl]hexan-2-ol?
The InChIKey is CISDWKCFCOHFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c1-3-4-7-14(2,20)19-9-17-13(18-19)11-6-5-10(15)8-12(11)16/h5-6,8-9,20H,3-4,7H2,1-2H3.
What are the key properties of 2-[3-(2,4-dichlorophenyl)-1,2,4-triazol-1-yl]hexan-2-ol?
2-[3-(2,4-dichlorophenyl)-1,2,4-triazol-1-yl]hexan-2-ol has a molecular weight of 314.22 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dichlorophenyl)-1,2,4-triazol-1-yl]hexan-2-ol is sourced from PubChem (CID 23436585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).