1-[1-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole

C21H21Cl2N3O — CID 3007541

IUPAC1-[1-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole
SMILESCCC(CC)=C(c1cc(Cl)ccc1OCc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C21H21Cl2N3O/c1-3-16(4-2)21(26-14-24-13-25-26)19-11-18(23)9-10-20(19)27-12-15-5-7-17(22)8-6-15/h5-11,13-14H,3-4,12H2,1-2H3
InChIKeyRXGPGXSXDUMOPV-UHFFFAOYSA-N
MW402.33 g/mol
LogP6.24
Rot. Bonds7

About 1-[1-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole

1-[1-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole (PubChem CID 3007541) has the molecular formula C21H21Cl2N3O and a molecular weight of 402.33 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[1-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole
PubChem CID3007541
Molecular FormulaC21H21Cl2N3O
Molecular Weight402.33 g/mol
Exact Mass401.11
IUPAC Name1-[1-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole
SMILESCCC(CC)=C(c1cc(Cl)ccc1OCc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C21H21Cl2N3O/c1-3-16(4-2)21(26-14-24-13-25-26)19-11-18(23)9-10-20(19)27-12-15-5-7-17(22)8-6-15/h5-11,13-14H,3-4,12H2,1-2H3
InChIKeyRXGPGXSXDUMOPV-UHFFFAOYSA-N
XLogP6.24
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.33
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole?
The IUPAC name of 1-[1-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole (CID 3007541) is 1-[1-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole.
What is the SMILES notation for 1-[1-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole?
The canonical SMILES for 1-[1-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole is CCC(CC)=C(c1cc(Cl)ccc1OCc1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of 1-[1-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole?
The InChIKey is RXGPGXSXDUMOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O/c1-3-16(4-2)21(26-14-24-13-25-26)19-11-18(23)9-10-20(19)27-12-15-5-7-17(22)8-6-15/h5-11,13-14H,3-4,12H2,1-2H3.
What are the key properties of 1-[1-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole?
1-[1-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole has a molecular weight of 402.33 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole is sourced from PubChem (CID 3007541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).