1-[5-bromo-2-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile

C14H16BrN5 — CID 82968348

IUPAC1-[5-bromo-2-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile
SMILESCCCNC(C)c1ccc(Br)cc1-n1cnc(C#N)n1
InChIInChI=1S/C14H16BrN5/c1-3-6-17-10(2)12-5-4-11(15)7-13(12)20-9-18-14(8-16)19-20/h4-5,7,9-10,17H,3,6H2,1-2H3
InChIKeyPCJANNZJVUQHHF-UHFFFAOYSA-N
MW334.22 g/mol
LogP2.96
Rot. Bonds5

About 1-[5-bromo-2-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile

1-[5-bromo-2-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 82968348) has the molecular formula C14H16BrN5 and a molecular weight of 334.22 g/mol. Its IUPAC name is 1-[5-bromo-2-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[5-bromo-2-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile
PubChem CID82968348
Molecular FormulaC14H16BrN5
Molecular Weight334.22 g/mol
Exact Mass333.06
IUPAC Name1-[5-bromo-2-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile
SMILESCCCNC(C)c1ccc(Br)cc1-n1cnc(C#N)n1
InChIInChI=1S/C14H16BrN5/c1-3-6-17-10(2)12-5-4-11(15)7-13(12)20-9-18-14(8-16)19-20/h4-5,7,9-10,17H,3,6H2,1-2H3
InChIKeyPCJANNZJVUQHHF-UHFFFAOYSA-N
XLogP2.96
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile
CID 79170220
N-[1-[4-bromo-2-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine
CID 82967842
5-bromo-2-[1-(propylamino)ethyl]phenol
CID 82976016
N-[1-[4-bromo-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]ethyl]propan-1-amine
CID 82955060
N-[1-(5-bromo-2-imidazol-1-ylphenyl)ethyl]propan-1-amine
CID 82968272
1-[4-fluoro-2-(propylaminomethyl)phenyl]-1,2,4-triazole-3-carbonitrile
CID 62950682
4-bromo-N-ethyl-N-methyl-2-[1-(propylamino)ethyl]aniline
CID 82971405
N-[1-(5-bromo-2-propoxyphenyl)ethyl]propan-1-amine
CID 55068348
N-[1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethyl]propan-1-amine
CID 83220102
N-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 82970060
N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine
CID 63500692
N-[1-[5-bromo-2-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]propan-1-amine
CID 82954401

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[5-bromo-2-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile (CID 82968348) is 1-[5-bromo-2-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[5-bromo-2-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[5-bromo-2-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile is CCCNC(C)c1ccc(Br)cc1-n1cnc(C#N)n1.
What is the InChIKey of 1-[5-bromo-2-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is PCJANNZJVUQHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5/c1-3-6-17-10(2)12-5-4-11(15)7-13(12)20-9-18-14(8-16)19-20/h4-5,7,9-10,17H,3,6H2,1-2H3.
What are the key properties of 1-[5-bromo-2-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile?
1-[5-bromo-2-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 334.22 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 82968348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).