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

C12H14Cl2N4 — CID 82833051

IUPAC2,6-dichloro-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline
SMILESCCCn1c(C)nnc1-c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C12H14Cl2N4/c1-3-4-18-7(2)16-17-12(18)8-5-9(13)11(15)10(14)6-8/h5-6H,3-4,15H2,1-2H3
InChIKeyDOBIHDUGUOZQIU-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.55
Rot. Bonds3

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

2,6-dichloro-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline (PubChem CID 82833051) has the molecular formula C12H14Cl2N4 and a molecular weight of 285.18 g/mol. Its IUPAC name is 2,6-dichloro-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name2,6-dichloro-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline
PubChem CID82833051
Molecular FormulaC12H14Cl2N4
Molecular Weight285.18 g/mol
Exact Mass284.06
IUPAC Name2,6-dichloro-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline
SMILESCCCn1c(C)nnc1-c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C12H14Cl2N4/c1-3-4-18-7(2)16-17-12(18)8-5-9(13)11(15)10(14)6-8/h5-6H,3-4,15H2,1-2H3
InChIKeyDOBIHDUGUOZQIU-UHFFFAOYSA-N
XLogP3.55
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.55
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 2,6-dichloro-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 2,6-dichloro-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline (CID 82833051) is 2,6-dichloro-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 2,6-dichloro-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 2,6-dichloro-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline is CCCn1c(C)nnc1-c1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is DOBIHDUGUOZQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4/c1-3-4-18-7(2)16-17-12(18)8-5-9(13)11(15)10(14)6-8/h5-6H,3-4,15H2,1-2H3.
What are the key properties of 2,6-dichloro-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline?
2,6-dichloro-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 285.18 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 82833051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).