2,4-dichloro-6-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline

C12H12Cl2N4 — CID 61378021

IUPAC2,4-dichloro-6-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline
SMILESCc1nnc(-c2cc(Cl)cc(Cl)c2N)n1C1CC1
InChIInChI=1S/C12H12Cl2N4/c1-6-16-17-12(18(6)8-2-3-8)9-4-7(13)5-10(14)11(9)15/h4-5,8H,2-3,15H2,1H3
InChIKeyFYNYDPGSCMKJOQ-UHFFFAOYSA-N
MW283.16 g/mol
LogP3.48
Rot. Bonds2

About 2,4-dichloro-6-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline

2,4-dichloro-6-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 61378021) has the molecular formula C12H12Cl2N4 and a molecular weight of 283.16 g/mol. Its IUPAC name is 2,4-dichloro-6-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name2,4-dichloro-6-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline
PubChem CID61378021
Molecular FormulaC12H12Cl2N4
Molecular Weight283.16 g/mol
Exact Mass282.04
IUPAC Name2,4-dichloro-6-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline
SMILESCc1nnc(-c2cc(Cl)cc(Cl)c2N)n1C1CC1
InChIInChI=1S/C12H12Cl2N4/c1-6-16-17-12(18(6)8-2-3-8)9-4-7(13)5-10(14)11(9)15/h4-5,8H,2-3,15H2,1H3
InChIKeyFYNYDPGSCMKJOQ-UHFFFAOYSA-N
XLogP3.48
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 53.48
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-6-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 2,4-dichloro-6-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline (CID 61378021) is 2,4-dichloro-6-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 2,4-dichloro-6-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 2,4-dichloro-6-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline is Cc1nnc(-c2cc(Cl)cc(Cl)c2N)n1C1CC1.
What is the InChIKey of 2,4-dichloro-6-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is FYNYDPGSCMKJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4/c1-6-16-17-12(18(6)8-2-3-8)9-4-7(13)5-10(14)11(9)15/h4-5,8H,2-3,15H2,1H3.
What are the key properties of 2,4-dichloro-6-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline?
2,4-dichloro-6-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 283.16 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 61378021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).