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

C10H8BrN5 — CID 114893690

IUPAC5-bromo-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1ncn[nH]1
InChIInChI=1S/C10H8BrN5/c11-8-1-2-9(7(3-8)4-12)13-5-10-14-6-15-16-10/h1-3,6,13H,5H2,(H,14,15,16)
InChIKeyGGWTZCBRZWSMDB-UHFFFAOYSA-N
MW278.11 g/mol
LogP2.05
Rot. Bonds3

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

5-bromo-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile (PubChem CID 114893690) has the molecular formula C10H8BrN5 and a molecular weight of 278.11 g/mol. Its IUPAC name is 5-bromo-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
PubChem CID114893690
Molecular FormulaC10H8BrN5
Molecular Weight278.11 g/mol
Exact Mass277.00
IUPAC Name5-bromo-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1ncn[nH]1
InChIInChI=1S/C10H8BrN5/c11-8-1-2-9(7(3-8)4-12)13-5-10-14-6-15-16-10/h1-3,6,13H,5H2,(H,14,15,16)
InChIKeyGGWTZCBRZWSMDB-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-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-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 82808948
4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)aniline
CID 65484002
4-chloro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 63083114
5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile
CID 82707756
5-bromo-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzonitrile
CID 82708500
4-methoxy-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 81302773
5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
CID 82708106
5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile
CID 82693179
2-methyl-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine
CID 64546108
5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 82707559

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile?
The IUPAC name of 5-bromo-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile (CID 114893690) is 5-bromo-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile.
What is the SMILES notation for 5-bromo-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile?
The canonical SMILES for 5-bromo-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile is N#Cc1cc(Br)ccc1NCc1ncn[nH]1.
What is the InChIKey of 5-bromo-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile?
The InChIKey is GGWTZCBRZWSMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN5/c11-8-1-2-9(7(3-8)4-12)13-5-10-14-6-15-16-10/h1-3,6,13H,5H2,(H,14,15,16).
What are the key properties of 5-bromo-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile?
5-bromo-2-(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 5-bromo-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile is sourced from PubChem (CID 114893690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).