2,4-dichloro-5-[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]aniline

C10H8Cl2F2N4 — CID 139692718

IUPAC2,4-dichloro-5-[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]aniline
SMILESCn1c(-c2cc(N)c(Cl)cc2Cl)nnc1C(F)F
InChIInChI=1S/C10H8Cl2F2N4/c1-18-9(16-17-10(18)8(13)14)4-2-7(15)6(12)3-5(4)11/h2-3,8H,15H2,1H3
InChIKeyUWCJKKBEQXTERM-UHFFFAOYSA-N
MW293.10 g/mol
LogP3.31
Rot. Bonds2

About 2,4-dichloro-5-[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]aniline

2,4-dichloro-5-[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]aniline (PubChem CID 139692718) has the molecular formula C10H8Cl2F2N4 and a molecular weight of 293.10 g/mol. Its IUPAC name is 2,4-dichloro-5-[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2,4-dichloro-5-[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]aniline
PubChem CID139692718
Molecular FormulaC10H8Cl2F2N4
Molecular Weight293.10 g/mol
Exact Mass292.01
IUPAC Name2,4-dichloro-5-[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]aniline
SMILESCn1c(-c2cc(N)c(Cl)cc2Cl)nnc1C(F)F
InChIInChI=1S/C10H8Cl2F2N4/c1-18-9(16-17-10(18)8(13)14)4-2-7(15)6(12)3-5(4)11/h2-3,8H,15H2,1H3
InChIKeyUWCJKKBEQXTERM-UHFFFAOYSA-N
XLogP3.31
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.10
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2,4-dichloro-5-[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]aniline (CID 139692718) is 2,4-dichloro-5-[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2,4-dichloro-5-[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2,4-dichloro-5-[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]aniline is Cn1c(-c2cc(N)c(Cl)cc2Cl)nnc1C(F)F.
What is the InChIKey of 2,4-dichloro-5-[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]aniline?
The InChIKey is UWCJKKBEQXTERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2F2N4/c1-18-9(16-17-10(18)8(13)14)4-2-7(15)6(12)3-5(4)11/h2-3,8H,15H2,1H3.
What are the key properties of 2,4-dichloro-5-[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]aniline?
2,4-dichloro-5-[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]aniline has a molecular weight of 293.10 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 139692718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).