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

C12H12BrN5 — CID 113381723

IUPAC5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
SMILESCn1cnc(CCNc2ccc(Br)cc2C#N)n1
InChIInChI=1S/C12H12BrN5/c1-18-8-16-12(17-18)4-5-15-11-3-2-10(13)6-9(11)7-14/h2-3,6,8,15H,4-5H2,1H3
InChIKeyQEUSAOVIONCDHQ-UHFFFAOYSA-N
MW306.17 g/mol
LogP2.10
Rot. Bonds4

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

5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile (PubChem CID 113381723) has the molecular formula C12H12BrN5 and a molecular weight of 306.17 g/mol. Its IUPAC name is 5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
PubChem CID113381723
Molecular FormulaC12H12BrN5
Molecular Weight306.17 g/mol
Exact Mass305.03
IUPAC Name5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
SMILESCn1cnc(CCNc2ccc(Br)cc2C#N)n1
InChIInChI=1S/C12H12BrN5/c1-18-8-16-12(17-18)4-5-15-11-3-2-10(13)6-9(11)7-14/h2-3,6,8,15H,4-5H2,1H3
InChIKeyQEUSAOVIONCDHQ-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 80682648
5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 114895918
4-methoxy-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 81306204
4-bromo-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 106105146
4-chloro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 80680586
2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-4-carbonitrile
CID 80683010
2-chloro-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 80683009
2-bromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethyl)aniline
CID 115511799
4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzonitrile
CID 80683190
5-bromo-2-(pyrimidin-2-ylmethylamino)benzonitrile
CID 82707756
5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
CID 82708106
5-bromo-2-(prop-2-ynylamino)benzonitrile
CID 82708252

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile (CID 113381723) is 5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile is Cn1cnc(CCNc2ccc(Br)cc2C#N)n1.
What is the InChIKey of 5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile?
The InChIKey is QEUSAOVIONCDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5/c1-18-8-16-12(17-18)4-5-15-11-3-2-10(13)6-9(11)7-14/h2-3,6,8,15H,4-5H2,1H3.
What are the key properties of 5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile?
5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile has a molecular weight of 306.17 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile is sourced from PubChem (CID 113381723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).