3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]quinolin-8-amine

C14H14BrN5 — CID 116784094

IUPAC3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]quinolin-8-amine
SMILESCCn1ncnc1CNc1cccc2cc(Br)cnc12
InChIInChI=1S/C14H14BrN5/c1-2-20-13(18-9-19-20)8-16-12-5-3-4-10-6-11(15)7-17-14(10)12/h3-7,9,16H,2,8H2,1H3
InChIKeyCPERMADQJXOFHT-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.22
Rot. Bonds4

About 3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]quinolin-8-amine

3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]quinolin-8-amine (PubChem CID 116784094) has the molecular formula C14H14BrN5 and a molecular weight of 332.21 g/mol. Its IUPAC name is 3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]quinolin-8-amine.

Molecular Properties

Compound Name3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]quinolin-8-amine
PubChem CID116784094
Molecular FormulaC14H14BrN5
Molecular Weight332.21 g/mol
Exact Mass331.04
IUPAC Name3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]quinolin-8-amine
SMILESCCn1ncnc1CNc1cccc2cc(Br)cnc12
InChIInChI=1S/C14H14BrN5/c1-2-20-13(18-9-19-20)8-16-12-5-3-4-10-6-11(15)7-17-14(10)12/h3-7,9,16H,2,8H2,1H3
InChIKeyCPERMADQJXOFHT-UHFFFAOYSA-N
XLogP3.22
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-[(3-ethylimidazol-4-yl)methyl]quinolin-8-amine
CID 116783174
3-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]quinolin-8-amine
CID 116783312
3-bromo-N-[(3-methyltriazol-4-yl)methyl]quinolin-8-amine
CID 116783474
3-bromo-N-[(3-methyl-2-pyridinyl)methyl]quinolin-8-amine
CID 116784241
2-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-methylaniline
CID 82757811
3-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]quinolin-8-amine
CID 116783537
4-[[(3-bromoquinolin-8-yl)amino]methyl]benzonitrile
CID 116783275
2-bromo-4-chloro-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 81270258
3-bromo-N-pentan-3-ylquinolin-8-amine
CID 116783436
1-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106759552
3-bromo-N-[(3,4-difluorophenyl)methyl]quinolin-8-amine
CID 116783370
3-bromo-N-(3-ethoxypropyl)quinolin-8-amine
CID 116784215

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]quinolin-8-amine?
The IUPAC name of 3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]quinolin-8-amine (CID 116784094) is 3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]quinolin-8-amine.
What is the SMILES notation for 3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]quinolin-8-amine?
The canonical SMILES for 3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]quinolin-8-amine is CCn1ncnc1CNc1cccc2cc(Br)cnc12.
What is the InChIKey of 3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]quinolin-8-amine?
The InChIKey is CPERMADQJXOFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5/c1-2-20-13(18-9-19-20)8-16-12-5-3-4-10-6-11(15)7-17-14(10)12/h3-7,9,16H,2,8H2,1H3.
What are the key properties of 3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]quinolin-8-amine?
3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]quinolin-8-amine has a molecular weight of 332.21 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]quinolin-8-amine is sourced from PubChem (CID 116784094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).