3-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol

C18H16Cl3N3O2 — CID 70528179

IUPAC3-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol
SMILESCC(Oc1ccc(Cl)cc1)C(O)(Cc1ncn[nH]1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl3N3O2/c1-11(26-14-5-2-12(19)3-6-14)18(25,9-17-22-10-23-24-17)15-7-4-13(20)8-16(15)21/h2-8,10-11,25H,9H2,1H3,(H,22,23,24)
InChIKeyUINIQKMWJITNKC-UHFFFAOYSA-N
MW412.70 g/mol
LogP4.66
Rot. Bonds6

About 3-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol

3-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol (PubChem CID 70528179) has the molecular formula C18H16Cl3N3O2 and a molecular weight of 412.70 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol.

Molecular Properties

Compound Name3-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol
PubChem CID70528179
Molecular FormulaC18H16Cl3N3O2
Molecular Weight412.70 g/mol
Exact Mass411.03
IUPAC Name3-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol
SMILESCC(Oc1ccc(Cl)cc1)C(O)(Cc1ncn[nH]1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl3N3O2/c1-11(26-14-5-2-12(19)3-6-14)18(25,9-17-22-10-23-24-17)15-7-4-13(20)8-16(15)21/h2-8,10-11,25H,9H2,1H3,(H,22,23,24)
InChIKeyUINIQKMWJITNKC-UHFFFAOYSA-N
XLogP4.66
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.70
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dichlorophenyl)-3-(2,3-dimethylphenoxy)-1-(1H-1,2,4-triazol-5-yl)pentan-2-ol
CID 70528253
2-(2,4-dichlorophenyl)-1-sulfanyl-3-(1H-1,2,4-triazol-5-yl)propan-2-ol
CID 88654184
1-(4-chlorophenoxy)-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)propan-2-ol
CID 70514961
[2-(2,4-dichlorophenyl)-1-(1H-imidazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)propan-2-yl]oxy-trimethylsilane
CID 67743815
3-[(4-chlorophenoxy)methyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile
CID 70373575
1-(3,4-dichlorophenoxy)-3-methyl-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol
CID 57008011
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one
CID 23171100
5-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-2-cyclopropyl-2-methoxyethyl]-1H-1,2,4-triazole
CID 144760370
(2R,3S)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol
CID 57186826
3-(2,4-dichlorophenyl)-2-methylheptan-3-ol
CID 139474082
5-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole
CID 167813068
2-(4-fluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol
CID 57210041

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol?
The IUPAC name of 3-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol (CID 70528179) is 3-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol.
What is the SMILES notation for 3-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol?
The canonical SMILES for 3-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol is CC(Oc1ccc(Cl)cc1)C(O)(Cc1ncn[nH]1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol?
The InChIKey is UINIQKMWJITNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3N3O2/c1-11(26-14-5-2-12(19)3-6-14)18(25,9-17-22-10-23-24-17)15-7-4-13(20)8-16(15)21/h2-8,10-11,25H,9H2,1H3,(H,22,23,24).
What are the key properties of 3-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol?
3-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol has a molecular weight of 412.70 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol is sourced from PubChem (CID 70528179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).