1-[[1-(4-bromo-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidin-4-amine

C20H23BrN6 — CID 94674491

IUPAC1-[[1-(4-bromo-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidin-4-amine
SMILESCc1cc(-n2nnc(CN3CCC(N)CC3)c2-c2ccncc2)ccc1Br
InChIInChI=1S/C20H23BrN6/c1-14-12-17(2-3-18(14)21)27-20(15-4-8-23-9-5-15)19(24-25-27)13-26-10-6-16(22)7-11-26/h2-5,8-9,12,16H,6-7,10-11,13,22H2,1H3
InChIKeyGTGSPJHXXAHWMR-UHFFFAOYSA-N
MW427.35 g/mol
LogP3.32
Rot. Bonds4

About 1-[[1-(4-bromo-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidin-4-amine

1-[[1-(4-bromo-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidin-4-amine (PubChem CID 94674491) has the molecular formula C20H23BrN6 and a molecular weight of 427.35 g/mol. Its IUPAC name is 1-[[1-(4-bromo-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[[1-(4-bromo-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidin-4-amine
PubChem CID94674491
Molecular FormulaC20H23BrN6
Molecular Weight427.35 g/mol
Exact Mass426.12
IUPAC Name1-[[1-(4-bromo-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidin-4-amine
SMILESCc1cc(-n2nnc(CN3CCC(N)CC3)c2-c2ccncc2)ccc1Br
InChIInChI=1S/C20H23BrN6/c1-14-12-17(2-3-18(14)21)27-20(15-4-8-23-9-5-15)19(24-25-27)13-26-10-6-16(22)7-11-26/h2-5,8-9,12,16H,6-7,10-11,13,22H2,1H3
InChIKeyGTGSPJHXXAHWMR-UHFFFAOYSA-N
XLogP3.32
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-bromo-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidin-4-amine?
The IUPAC name of 1-[[1-(4-bromo-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidin-4-amine (CID 94674491) is 1-[[1-(4-bromo-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-[[1-(4-bromo-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidin-4-amine?
The canonical SMILES for 1-[[1-(4-bromo-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidin-4-amine is Cc1cc(-n2nnc(CN3CCC(N)CC3)c2-c2ccncc2)ccc1Br.
What is the InChIKey of 1-[[1-(4-bromo-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidin-4-amine?
The InChIKey is GTGSPJHXXAHWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6/c1-14-12-17(2-3-18(14)21)27-20(15-4-8-23-9-5-15)19(24-25-27)13-26-10-6-16(22)7-11-26/h2-5,8-9,12,16H,6-7,10-11,13,22H2,1H3.
What are the key properties of 1-[[1-(4-bromo-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidin-4-amine?
1-[[1-(4-bromo-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidin-4-amine has a molecular weight of 427.35 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-bromo-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 94674491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).