3-bromo-4-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile

C10H8BrN5 — CID 82808948

IUPAC3-bromo-4-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2ncn[nH]2)c(Br)c1
InChIInChI=1S/C10H8BrN5/c11-8-3-7(4-12)1-2-9(8)13-5-10-14-6-15-16-10/h1-3,6,13H,5H2,(H,14,15,16)
InChIKeyVLZLUHWCPFDIFZ-UHFFFAOYSA-N
MW278.11 g/mol
LogP2.05
Rot. Bonds3

About 3-bromo-4-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile

3-bromo-4-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile (PubChem CID 82808948) has the molecular formula C10H8BrN5 and a molecular weight of 278.11 g/mol. Its IUPAC name is 3-bromo-4-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
PubChem CID82808948
Molecular FormulaC10H8BrN5
Molecular Weight278.11 g/mol
Exact Mass277.00
IUPAC Name3-bromo-4-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2ncn[nH]2)c(Br)c1
InChIInChI=1S/C10H8BrN5/c11-8-3-7(4-12)1-2-9(8)13-5-10-14-6-15-16-10/h1-3,6,13H,5H2,(H,14,15,16)
InChIKeyVLZLUHWCPFDIFZ-UHFFFAOYSA-N
XLogP2.05
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 114893690
3-bromo-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzonitrile
CID 114168086
3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile
CID 62759731
5-methyl-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 107931259
5-fluoro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 63672576
3-bromo-4-(propylamino)benzonitrile
CID 43722910
4-chloro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 63083114
3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile
CID 114001789
3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
CID 43722708
2-amino-4-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64897423
3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43786547
3-bromo-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile
CID 107789978

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile?
The IUPAC name of 3-bromo-4-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile (CID 82808948) is 3-bromo-4-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile?
The canonical SMILES for 3-bromo-4-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile is N#Cc1ccc(NCc2ncn[nH]2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile?
The InChIKey is VLZLUHWCPFDIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN5/c11-8-3-7(4-12)1-2-9(8)13-5-10-14-6-15-16-10/h1-3,6,13H,5H2,(H,14,15,16).
What are the key properties of 3-bromo-4-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile?
3-bromo-4-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile has a molecular weight of 278.11 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile is sourced from PubChem (CID 82808948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).