5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile

C11H10BrN5 — CID 82708106

IUPAC5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
SMILESCn1ncnc1CNc1ccc(Br)cc1C#N
InChIInChI=1S/C11H10BrN5/c1-17-11(15-7-16-17)6-14-10-3-2-9(12)4-8(10)5-13/h2-4,7,14H,6H2,1H3
InChIKeyHQWLIMLWZOHSBF-UHFFFAOYSA-N
MW292.14 g/mol
LogP2.06
Rot. Bonds3

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

5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile (PubChem CID 82708106) has the molecular formula C11H10BrN5 and a molecular weight of 292.14 g/mol. Its IUPAC name is 5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
PubChem CID82708106
Molecular FormulaC11H10BrN5
Molecular Weight292.14 g/mol
Exact Mass291.01
IUPAC Name5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
SMILESCn1ncnc1CNc1ccc(Br)cc1C#N
InChIInChI=1S/C11H10BrN5/c1-17-11(15-7-16-17)6-14-10-3-2-9(12)4-8(10)5-13/h2-4,7,14H,6H2,1H3
InChIKeyHQWLIMLWZOHSBF-UHFFFAOYSA-N
XLogP2.06
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile
CID 114894110
5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile
CID 82707756
5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile
CID 82708772
2-bromo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 133332004
5-[(4-bromo-2-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631450
5-bromo-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 114893690
5-bromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile
CID 82708679
5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile
CID 82693179
5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 82707559
5-bromo-2-(prop-2-ynylamino)benzonitrile
CID 82708252
5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 113381723
5-bromo-2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzonitrile
CID 133450924

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile (CID 82708106) is 5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile is Cn1ncnc1CNc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile?
The InChIKey is HQWLIMLWZOHSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN5/c1-17-11(15-7-16-17)6-14-10-3-2-9(12)4-8(10)5-13/h2-4,7,14H,6H2,1H3.
What are the key properties of 5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile?
5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile has a molecular weight of 292.14 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 82708106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).