5-methyl-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile

C11H11N5 — CID 107931259

IUPAC5-methyl-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
SMILESCc1ccc(NCc2ncn[nH]2)c(C#N)c1
InChIInChI=1S/C11H11N5/c1-8-2-3-10(9(4-8)5-12)13-6-11-14-7-15-16-11/h2-4,7,13H,6H2,1H3,(H,14,15,16)
InChIKeyVVWRXMUEBPXNKW-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.60
Rot. Bonds3

About 5-methyl-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile

5-methyl-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile (PubChem CID 107931259) has the molecular formula C11H11N5 and a molecular weight of 213.24 g/mol. Its IUPAC name is 5-methyl-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name5-methyl-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
PubChem CID107931259
Molecular FormulaC11H11N5
Molecular Weight213.24 g/mol
Exact Mass213.10
IUPAC Name5-methyl-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
SMILESCc1ccc(NCc2ncn[nH]2)c(C#N)c1
InChIInChI=1S/C11H11N5/c1-8-2-3-10(9(4-8)5-12)13-6-11-14-7-15-16-11/h2-4,7,13H,6H2,1H3,(H,14,15,16)
InChIKeyVVWRXMUEBPXNKW-UHFFFAOYSA-N
XLogP1.60
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 114893690
5-fluoro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 63672576
4-chloro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 63083114
4-methoxy-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 81302773
2-methyl-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,4-diamine
CID 64546108
5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile
CID 107927329
5-methyl-2-[(3-methylphenyl)methylamino]benzonitrile
CID 107927097
2-(3-hydroxypropylamino)-5-methylbenzonitrile
CID 107927398
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-methylbenzonitrile
CID 107927620
4,6-dimethyl-2-(1H-1,2,4-triazol-5-ylmethylamino)pyridine-3-carbonitrile
CID 54884747
2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile
CID 107926880
2-[2-(1H-imidazol-5-yl)ethylamino]-5-methylbenzonitrile
CID 107931307

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile?
The IUPAC name of 5-methyl-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile (CID 107931259) is 5-methyl-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile.
What is the SMILES notation for 5-methyl-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile?
The canonical SMILES for 5-methyl-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile is Cc1ccc(NCc2ncn[nH]2)c(C#N)c1.
What is the InChIKey of 5-methyl-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile?
The InChIKey is VVWRXMUEBPXNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5/c1-8-2-3-10(9(4-8)5-12)13-6-11-14-7-15-16-11/h2-4,7,13H,6H2,1H3,(H,14,15,16).
What are the key properties of 5-methyl-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile?
5-methyl-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile has a molecular weight of 213.24 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile is sourced from PubChem (CID 107931259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).