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

C12H12BrN5 — CID 75519984

IUPAC5-bromo-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]benzonitrile
SMILESCN(Cc1ncnn1C)c1ccc(Br)cc1C#N
InChIInChI=1S/C12H12BrN5/c1-17(7-12-15-8-16-18(12)2)11-4-3-10(13)5-9(11)6-14/h3-5,8H,7H2,1-2H3
InChIKeySTFUISDURIMYJR-UHFFFAOYSA-N
MW306.17 g/mol
LogP2.09
Rot. Bonds3

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

5-bromo-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]benzonitrile (PubChem CID 75519984) has the molecular formula C12H12BrN5 and a molecular weight of 306.17 g/mol. Its IUPAC name is 5-bromo-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]benzonitrile
PubChem CID75519984
Molecular FormulaC12H12BrN5
Molecular Weight306.17 g/mol
Exact Mass305.03
IUPAC Name5-bromo-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]benzonitrile
SMILESCN(Cc1ncnn1C)c1ccc(Br)cc1C#N
InChIInChI=1S/C12H12BrN5/c1-17(7-12-15-8-16-18(12)2)11-4-3-10(13)5-9(11)6-14/h3-5,8H,7H2,1-2H3
InChIKeySTFUISDURIMYJR-UHFFFAOYSA-N
XLogP2.09
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]benzonitrile?
The IUPAC name of 5-bromo-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]benzonitrile (CID 75519984) is 5-bromo-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]benzonitrile is CN(Cc1ncnn1C)c1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]benzonitrile?
The InChIKey is STFUISDURIMYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5/c1-17(7-12-15-8-16-18(12)2)11-4-3-10(13)5-9(11)6-14/h3-5,8H,7H2,1-2H3.
What are the key properties of 5-bromo-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]benzonitrile?
5-bromo-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]benzonitrile has a molecular weight of 306.17 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]benzonitrile is sourced from PubChem (CID 75519984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).