3-bromo-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile

C12H12BrN5 — CID 102822321

IUPAC3-bromo-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile
SMILESN#Cc1cc(Br)cc(NCCCc2ncn[nH]2)c1
InChIInChI=1S/C12H12BrN5/c13-10-4-9(7-14)5-11(6-10)15-3-1-2-12-16-8-17-18-12/h4-6,8,15H,1-3H2,(H,16,17,18)
InChIKeyJJVQXNMYQORWEF-UHFFFAOYSA-N
MW306.17 g/mol
LogP2.48
Rot. Bonds5

About 3-bromo-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile

3-bromo-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile (PubChem CID 102822321) has the molecular formula C12H12BrN5 and a molecular weight of 306.17 g/mol. Its IUPAC name is 3-bromo-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile
PubChem CID102822321
Molecular FormulaC12H12BrN5
Molecular Weight306.17 g/mol
Exact Mass305.03
IUPAC Name3-bromo-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile
SMILESN#Cc1cc(Br)cc(NCCCc2ncn[nH]2)c1
InChIInChI=1S/C12H12BrN5/c13-10-4-9(7-14)5-11(6-10)15-3-1-2-12-16-8-17-18-12/h4-6,8,15H,1-3H2,(H,16,17,18)
InChIKeyJJVQXNMYQORWEF-UHFFFAOYSA-N
XLogP2.48
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-[[(E)-pent-3-enyl]amino]benzonitrile
CID 102817309
3-nitro-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile
CID 64531252
3-(3-bromo-5-cyanoanilino)propane-1-sulfonamide
CID 102816035
3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile
CID 102817397
5-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyridin-2-amine
CID 106796222
3-bromo-5-(3-butoxypropylamino)benzonitrile
CID 102817372
3-bromo-5-(1H-imidazol-2-ylmethylamino)benzonitrile
CID 102822323
3-bromo-5-(but-3-enylamino)benzonitrile
CID 102817312
3-bromo-5-(2-methoxyethylamino)benzonitrile
CID 68773351
3-bromo-5-(2,2-difluoroethylamino)benzonitrile
CID 102817004
3-bromo-5-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
CID 102815529
5,6-dimethyl-3-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyridazine-4-carbonitrile
CID 78998795

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile?
The IUPAC name of 3-bromo-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile (CID 102822321) is 3-bromo-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile?
The canonical SMILES for 3-bromo-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile is N#Cc1cc(Br)cc(NCCCc2ncn[nH]2)c1.
What is the InChIKey of 3-bromo-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile?
The InChIKey is JJVQXNMYQORWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5/c13-10-4-9(7-14)5-11(6-10)15-3-1-2-12-16-8-17-18-12/h4-6,8,15H,1-3H2,(H,16,17,18).
What are the key properties of 3-bromo-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile?
3-bromo-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile has a molecular weight of 306.17 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile is sourced from PubChem (CID 102822321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).