1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-methylbutyl]-1,2,4-triazole

C19H19Cl2N3O — CID 141401104

IUPAC1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-methylbutyl]-1,2,4-triazole
SMILESCC(C)C(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C19H19Cl2N3O/c1-13(2)18(10-24-12-22-11-23-24)17-8-7-16(9-19(17)21)25-15-5-3-14(20)4-6-15/h3-9,11-13,18H,10H2,1-2H3
InChIKeyNHSQGEZWCBLHLZ-UHFFFAOYSA-N
MW376.29 g/mol
LogP5.82
Rot. Bonds6

About 1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-methylbutyl]-1,2,4-triazole

1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-methylbutyl]-1,2,4-triazole (PubChem CID 141401104) has the molecular formula C19H19Cl2N3O and a molecular weight of 376.29 g/mol. Its IUPAC name is 1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-methylbutyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-methylbutyl]-1,2,4-triazole
PubChem CID141401104
Molecular FormulaC19H19Cl2N3O
Molecular Weight376.29 g/mol
Exact Mass375.09
IUPAC Name1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-methylbutyl]-1,2,4-triazole
SMILESCC(C)C(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C19H19Cl2N3O/c1-13(2)18(10-24-12-22-11-23-24)17-8-7-16(9-19(17)21)25-15-5-3-14(20)4-6-15/h3-9,11-13,18H,10H2,1-2H3
InChIKeyNHSQGEZWCBLHLZ-UHFFFAOYSA-N
XLogP5.82
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.29
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-methoxy-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 175119134
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 175114799
1-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole
CID 137408347
(3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239812
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-propan-2-yloxy-2-(1,2,4-triazol-1-yl)ethanol
CID 141295495
(3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 90240920
1-[(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-methoxypropyl]-1,2,4-triazole
CID 90240272
propan-2-yl 2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 142588699
(2R)-2-[5-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 175699653
(2R)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239894
1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanol
CID 126601534
2-(2,4-dichlorophenyl)-N,N-dimethyl-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 23634981

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-methylbutyl]-1,2,4-triazole?
The IUPAC name of 1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-methylbutyl]-1,2,4-triazole (CID 141401104) is 1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-methylbutyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-methylbutyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-methylbutyl]-1,2,4-triazole is CC(C)C(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-methylbutyl]-1,2,4-triazole?
The InChIKey is NHSQGEZWCBLHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O/c1-13(2)18(10-24-12-22-11-23-24)17-8-7-16(9-19(17)21)25-15-5-3-14(20)4-6-15/h3-9,11-13,18H,10H2,1-2H3.
What are the key properties of 1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-methylbutyl]-1,2,4-triazole?
1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-methylbutyl]-1,2,4-triazole has a molecular weight of 376.29 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-methylbutyl]-1,2,4-triazole is sourced from PubChem (CID 141401104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).