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

C12H12BrN5 — CID 114170832

IUPAC4-bromo-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
SMILESCCn1cnnc1CNc1cc(Br)ccc1C#N
InChIInChI=1S/C12H12BrN5/c1-2-18-8-16-17-12(18)7-15-11-5-10(13)4-3-9(11)6-14/h3-5,8,15H,2,7H2,1H3
InChIKeyJLSNSHQAKCSFFP-UHFFFAOYSA-N
MW306.17 g/mol
LogP2.54
Rot. Bonds4

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

4-bromo-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzonitrile (PubChem CID 114170832) has the molecular formula C12H12BrN5 and a molecular weight of 306.17 g/mol. Its IUPAC name is 4-bromo-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
PubChem CID114170832
Molecular FormulaC12H12BrN5
Molecular Weight306.17 g/mol
Exact Mass305.03
IUPAC Name4-bromo-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
SMILESCCn1cnnc1CNc1cc(Br)ccc1C#N
InChIInChI=1S/C12H12BrN5/c1-2-18-8-16-17-12(18)7-15-11-5-10(13)4-3-9(11)6-14/h3-5,8,15H,2,7H2,1H3
InChIKeyJLSNSHQAKCSFFP-UHFFFAOYSA-N
XLogP2.54
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
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4-bromo-2-(2,2-dimethylbutylamino)benzonitrile
CID 103461745
4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile
CID 107797835
3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304223
4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile
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2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-bromobenzonitrile
CID 114905636
2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 47318751
4-bromo-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 107797338
2-(benzylamino)-4-bromobenzonitrile
CID 24903092
4-bromo-2-[(1-methylpyrrol-2-yl)methylamino]benzonitrile
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1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine
CID 114170703

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzonitrile (CID 114170832) is 4-bromo-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzonitrile is CCn1cnnc1CNc1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzonitrile?
The InChIKey is JLSNSHQAKCSFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5/c1-2-18-8-16-17-12(18)7-15-11-5-10(13)4-3-9(11)6-14/h3-5,8,15H,2,7H2,1H3.
What are the key properties of 4-bromo-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzonitrile?
4-bromo-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzonitrile has a molecular weight of 306.17 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 114170832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).