5-(3-bromo-5-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine

C13H17BrN4 — CID 104851072

IUPAC5-(3-bromo-5-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine
SMILESCCNc1nnc(-c2cc(C)cc(Br)c2)n1CC
InChIInChI=1S/C13H17BrN4/c1-4-15-13-17-16-12(18(13)5-2)10-6-9(3)7-11(14)8-10/h6-8H,4-5H2,1-3H3,(H,15,17)
InChIKeyVVPRJPKWXIULLU-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.47
Rot. Bonds4

About 5-(3-bromo-5-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine

5-(3-bromo-5-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine (PubChem CID 104851072) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is 5-(3-bromo-5-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(3-bromo-5-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine
PubChem CID104851072
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name5-(3-bromo-5-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine
SMILESCCNc1nnc(-c2cc(C)cc(Br)c2)n1CC
InChIInChI=1S/C13H17BrN4/c1-4-15-13-17-16-12(18(13)5-2)10-6-9(3)7-11(14)8-10/h6-8H,4-5H2,1-3H3,(H,15,17)
InChIKeyVVPRJPKWXIULLU-UHFFFAOYSA-N
XLogP3.47
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-amino-5-bromophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597550
N,4-diethyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine
CID 112596836
5-(2,4-dibromophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 107938614
5-(2-amino-5-bromophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597483
5-(2-amino-4-bromophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597577
5-(2-chloro-4-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 106860889
5-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-2-methylphenol
CID 112596621
N,4-diethyl-5-(3-fluoro-4-methylphenyl)-1,2,4-triazol-3-amine
CID 112596797
4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-1-methylpyridin-2-one
CID 114039678
2-amino-4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]phenol
CID 136872417
5-[2-(aminomethyl)-4-pyridinyl]-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597554
5-(3-amino-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597491

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-5-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(3-bromo-5-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine (CID 104851072) is 5-(3-bromo-5-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(3-bromo-5-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(3-bromo-5-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine is CCNc1nnc(-c2cc(C)cc(Br)c2)n1CC.
What is the InChIKey of 5-(3-bromo-5-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine?
The InChIKey is VVPRJPKWXIULLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-4-15-13-17-16-12(18(13)5-2)10-6-9(3)7-11(14)8-10/h6-8H,4-5H2,1-3H3,(H,15,17).
What are the key properties of 5-(3-bromo-5-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine?
5-(3-bromo-5-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine has a molecular weight of 309.21 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-5-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 104851072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).