1-(4-bromo-3,5-dichlorophenyl)-5-N,5-N-dimethyl-1,2,4-triazole-3,5-diamine

C10H10BrCl2N5 — CID 118625468

IUPAC1-(4-bromo-3,5-dichlorophenyl)-5-N,5-N-dimethyl-1,2,4-triazole-3,5-diamine
SMILESCN(C)c1nc(N)nn1-c1cc(Cl)c(Br)c(Cl)c1
InChIInChI=1S/C10H10BrCl2N5/c1-17(2)10-15-9(14)16-18(10)5-3-6(12)8(11)7(13)4-5/h3-4H,1-2H3,(H2,14,16)
InChIKeyXFWDUBZUYAAOMF-UHFFFAOYSA-N
MW351.04 g/mol
LogP2.98
Rot. Bonds2

About 1-(4-bromo-3,5-dichlorophenyl)-5-N,5-N-dimethyl-1,2,4-triazole-3,5-diamine

1-(4-bromo-3,5-dichlorophenyl)-5-N,5-N-dimethyl-1,2,4-triazole-3,5-diamine (PubChem CID 118625468) has the molecular formula C10H10BrCl2N5 and a molecular weight of 351.04 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dichlorophenyl)-5-N,5-N-dimethyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(4-bromo-3,5-dichlorophenyl)-5-N,5-N-dimethyl-1,2,4-triazole-3,5-diamine
PubChem CID118625468
Molecular FormulaC10H10BrCl2N5
Molecular Weight351.04 g/mol
Exact Mass348.95
IUPAC Name1-(4-bromo-3,5-dichlorophenyl)-5-N,5-N-dimethyl-1,2,4-triazole-3,5-diamine
SMILESCN(C)c1nc(N)nn1-c1cc(Cl)c(Br)c(Cl)c1
InChIInChI=1S/C10H10BrCl2N5/c1-17(2)10-15-9(14)16-18(10)5-3-6(12)8(11)7(13)4-5/h3-4H,1-2H3,(H2,14,16)
InChIKeyXFWDUBZUYAAOMF-UHFFFAOYSA-N
XLogP2.98
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.04
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dichlorophenyl)-5-N,5-N-dimethyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(4-bromo-3,5-dichlorophenyl)-5-N,5-N-dimethyl-1,2,4-triazole-3,5-diamine (CID 118625468) is 1-(4-bromo-3,5-dichlorophenyl)-5-N,5-N-dimethyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(4-bromo-3,5-dichlorophenyl)-5-N,5-N-dimethyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(4-bromo-3,5-dichlorophenyl)-5-N,5-N-dimethyl-1,2,4-triazole-3,5-diamine is CN(C)c1nc(N)nn1-c1cc(Cl)c(Br)c(Cl)c1.
What is the InChIKey of 1-(4-bromo-3,5-dichlorophenyl)-5-N,5-N-dimethyl-1,2,4-triazole-3,5-diamine?
The InChIKey is XFWDUBZUYAAOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrCl2N5/c1-17(2)10-15-9(14)16-18(10)5-3-6(12)8(11)7(13)4-5/h3-4H,1-2H3,(H2,14,16).
What are the key properties of 1-(4-bromo-3,5-dichlorophenyl)-5-N,5-N-dimethyl-1,2,4-triazole-3,5-diamine?
1-(4-bromo-3,5-dichlorophenyl)-5-N,5-N-dimethyl-1,2,4-triazole-3,5-diamine has a molecular weight of 351.04 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dichlorophenyl)-5-N,5-N-dimethyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118625468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).