N-(3,5-dichlorophenyl)-5-(2-methylpropyl)-1H-1,2,4-triazol-3-amine

C12H14Cl2N4 — CID 86295426

IUPACN-(3,5-dichlorophenyl)-5-(2-methylpropyl)-1H-1,2,4-triazol-3-amine
SMILESCC(C)Cc1nc(Nc2cc(Cl)cc(Cl)c2)n[nH]1
InChIInChI=1S/C12H14Cl2N4/c1-7(2)3-11-16-12(18-17-11)15-10-5-8(13)4-9(14)6-10/h4-7H,3H2,1-2H3,(H2,15,16,17,18)
InChIKeyXJSOSLXJLOHHFR-UHFFFAOYSA-N
MW285.18 g/mol
LogP4.05
Rot. Bonds4

About N-(3,5-dichlorophenyl)-5-(2-methylpropyl)-1H-1,2,4-triazol-3-amine

N-(3,5-dichlorophenyl)-5-(2-methylpropyl)-1H-1,2,4-triazol-3-amine (PubChem CID 86295426) has the molecular formula C12H14Cl2N4 and a molecular weight of 285.18 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-5-(2-methylpropyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-5-(2-methylpropyl)-1H-1,2,4-triazol-3-amine
PubChem CID86295426
Molecular FormulaC12H14Cl2N4
Molecular Weight285.18 g/mol
Exact Mass284.06
IUPAC NameN-(3,5-dichlorophenyl)-5-(2-methylpropyl)-1H-1,2,4-triazol-3-amine
SMILESCC(C)Cc1nc(Nc2cc(Cl)cc(Cl)c2)n[nH]1
InChIInChI=1S/C12H14Cl2N4/c1-7(2)3-11-16-12(18-17-11)15-10-5-8(13)4-9(14)6-10/h4-7H,3H2,1-2H3,(H2,15,16,17,18)
InChIKeyXJSOSLXJLOHHFR-UHFFFAOYSA-N
XLogP4.05
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-5-(2-methylpropyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-(3,5-dichlorophenyl)-5-(2-methylpropyl)-1H-1,2,4-triazol-3-amine (CID 86295426) is N-(3,5-dichlorophenyl)-5-(2-methylpropyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(3,5-dichlorophenyl)-5-(2-methylpropyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-(3,5-dichlorophenyl)-5-(2-methylpropyl)-1H-1,2,4-triazol-3-amine is CC(C)Cc1nc(Nc2cc(Cl)cc(Cl)c2)n[nH]1.
What is the InChIKey of N-(3,5-dichlorophenyl)-5-(2-methylpropyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is XJSOSLXJLOHHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4/c1-7(2)3-11-16-12(18-17-11)15-10-5-8(13)4-9(14)6-10/h4-7H,3H2,1-2H3,(H2,15,16,17,18).
What are the key properties of N-(3,5-dichlorophenyl)-5-(2-methylpropyl)-1H-1,2,4-triazol-3-amine?
N-(3,5-dichlorophenyl)-5-(2-methylpropyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 285.18 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-5-(2-methylpropyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 86295426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).