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

C13H15N5 — CID 80682648

IUPAC4-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
SMILESCc1ccc(C#N)c(NCCc2ncn(C)n2)c1
InChIInChI=1S/C13H15N5/c1-10-3-4-11(8-14)12(7-10)15-6-5-13-16-9-18(2)17-13/h3-4,7,9,15H,5-6H2,1-2H3
InChIKeyZYSGBJGAEQQTMS-UHFFFAOYSA-N
MW241.30 g/mol
LogP1.65
Rot. Bonds4

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

4-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile (PubChem CID 80682648) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is 4-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
PubChem CID80682648
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC Name4-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
SMILESCc1ccc(C#N)c(NCCc2ncn(C)n2)c1
InChIInChI=1S/C13H15N5/c1-10-3-4-11(8-14)12(7-10)15-6-5-13-16-9-18(2)17-13/h3-4,7,9,15H,5-6H2,1-2H3
InChIKeyZYSGBJGAEQQTMS-UHFFFAOYSA-N
XLogP1.65
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 81306204
5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 113381723
4-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
CID 114183794
4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzonitrile
CID 80683190
4-methyl-2-[2-(3-methylphenyl)ethylamino]benzonitrile
CID 62313204
4-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine
CID 80689575
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-[2-[ethyl(methyl)amino]ethylamino]-4-methylbenzonitrile
CID 62641602
2-(2,2-dimethylbutylamino)-4-methylbenzonitrile
CID 103461763
2-methyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,3-diamine
CID 80681480
4-methyl-2-(prop-2-ynylamino)benzonitrile
CID 62307299

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile?
The IUPAC name of 4-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile (CID 80682648) is 4-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile.
What is the SMILES notation for 4-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile?
The canonical SMILES for 4-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile is Cc1ccc(C#N)c(NCCc2ncn(C)n2)c1.
What is the InChIKey of 4-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile?
The InChIKey is ZYSGBJGAEQQTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5/c1-10-3-4-11(8-14)12(7-10)15-6-5-13-16-9-18(2)17-13/h3-4,7,9,15H,5-6H2,1-2H3.
What are the key properties of 4-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile?
4-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile has a molecular weight of 241.30 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile is sourced from PubChem (CID 80682648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).