1-[2-bromo-4-[3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]phenyl]-1,2,4-triazole

C19H14BrCl3N4 — CID 123878752

IUPAC1-[2-bromo-4-[3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]phenyl]-1,2,4-triazole
SMILESCC1(c2cc(Cl)c(Cl)c(Cl)c2)CN=C(c2ccc(-n3cncn3)c(Br)c2)C1
InChIInChI=1S/C19H14BrCl3N4/c1-19(12-5-14(21)18(23)15(22)6-12)7-16(25-8-19)11-2-3-17(13(20)4-11)27-10-24-9-26-27/h2-6,9-10H,7-8H2,1H3
InChIKeyPCQYTFPNJZASQN-UHFFFAOYSA-N
MW484.61 g/mol
LogP6.14
Rot. Bonds3

About 1-[2-bromo-4-[3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]phenyl]-1,2,4-triazole

1-[2-bromo-4-[3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]phenyl]-1,2,4-triazole (PubChem CID 123878752) has the molecular formula C19H14BrCl3N4 and a molecular weight of 484.61 g/mol. Its IUPAC name is 1-[2-bromo-4-[3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-bromo-4-[3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]phenyl]-1,2,4-triazole
PubChem CID123878752
Molecular FormulaC19H14BrCl3N4
Molecular Weight484.61 g/mol
Exact Mass481.95
IUPAC Name1-[2-bromo-4-[3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]phenyl]-1,2,4-triazole
SMILESCC1(c2cc(Cl)c(Cl)c(Cl)c2)CN=C(c2ccc(-n3cncn3)c(Br)c2)C1
InChIInChI=1S/C19H14BrCl3N4/c1-19(12-5-14(21)18(23)15(22)6-12)7-16(25-8-19)11-2-3-17(13(20)4-11)27-10-24-9-26-27/h2-6,9-10H,7-8H2,1H3
InChIKeyPCQYTFPNJZASQN-UHFFFAOYSA-N
XLogP6.14
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-[2-bromo-4-[3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]phenyl]-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-[3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]phenyl]-1,2,4-triazole?
The IUPAC name of 1-[2-bromo-4-[3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]phenyl]-1,2,4-triazole (CID 123878752) is 1-[2-bromo-4-[3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-bromo-4-[3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]phenyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-bromo-4-[3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]phenyl]-1,2,4-triazole is CC1(c2cc(Cl)c(Cl)c(Cl)c2)CN=C(c2ccc(-n3cncn3)c(Br)c2)C1.
What is the InChIKey of 1-[2-bromo-4-[3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]phenyl]-1,2,4-triazole?
The InChIKey is PCQYTFPNJZASQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrCl3N4/c1-19(12-5-14(21)18(23)15(22)6-12)7-16(25-8-19)11-2-3-17(13(20)4-11)27-10-24-9-26-27/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 1-[2-bromo-4-[3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]phenyl]-1,2,4-triazole?
1-[2-bromo-4-[3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]phenyl]-1,2,4-triazole has a molecular weight of 484.61 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-[3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]phenyl]-1,2,4-triazole is sourced from PubChem (CID 123878752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).