1-[5-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine

C14H17BrClN5 — CID 107998481

IUPAC1-[5-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine
SMILESCC1CCN(c2n[nH]c(-c3ccc(Cl)c(Br)c3)n2)CC1N
InChIInChI=1S/C14H17BrClN5/c1-8-4-5-21(7-12(8)17)14-18-13(19-20-14)9-2-3-11(16)10(15)6-9/h2-3,6,8,12H,4-5,7,17H2,1H3,(H,18,19,20)
InChIKeySTIUQDHMEZHNGK-UHFFFAOYSA-N
MW370.68 g/mol
LogP3.06
Rot. Bonds2

About 1-[5-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine

1-[5-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine (PubChem CID 107998481) has the molecular formula C14H17BrClN5 and a molecular weight of 370.68 g/mol. Its IUPAC name is 1-[5-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine.

Molecular Properties

Compound Name1-[5-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine
PubChem CID107998481
Molecular FormulaC14H17BrClN5
Molecular Weight370.68 g/mol
Exact Mass369.04
IUPAC Name1-[5-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine
SMILESCC1CCN(c2n[nH]c(-c3ccc(Cl)c(Br)c3)n2)CC1N
InChIInChI=1S/C14H17BrClN5/c1-8-4-5-21(7-12(8)17)14-18-13(19-20-14)9-2-3-11(16)10(15)6-9/h2-3,6,8,12H,4-5,7,17H2,1H3,(H,18,19,20)
InChIKeySTIUQDHMEZHNGK-UHFFFAOYSA-N
XLogP3.06
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.68
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine
CID 102798868
4-methyl-1-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 106752830
1-[5-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine
CID 102798910
4-methyl-1-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102799092
1-[5-(2-bromofuran-3-yl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine
CID 106851444
1-[5-(3,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798340
4-methyl-1-[5-(1-methylimidazol-4-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 107971931
1-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine
CID 102798836
1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 107950153
4-[3-(3-amino-4-methylpiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol
CID 136751524
1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793330
(3S)-1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 107950171

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine?
The IUPAC name of 1-[5-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine (CID 107998481) is 1-[5-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine.
What is the SMILES notation for 1-[5-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine?
The canonical SMILES for 1-[5-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine is CC1CCN(c2n[nH]c(-c3ccc(Cl)c(Br)c3)n2)CC1N.
What is the InChIKey of 1-[5-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine?
The InChIKey is STIUQDHMEZHNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN5/c1-8-4-5-21(7-12(8)17)14-18-13(19-20-14)9-2-3-11(16)10(15)6-9/h2-3,6,8,12H,4-5,7,17H2,1H3,(H,18,19,20).
What are the key properties of 1-[5-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine?
1-[5-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine has a molecular weight of 370.68 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine is sourced from PubChem (CID 107998481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).