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

C13H15N5O — CID 81306204

IUPAC4-methoxy-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
SMILESCOc1ccc(C#N)c(NCCc2ncn(C)n2)c1
InChIInChI=1S/C13H15N5O/c1-18-9-16-13(17-18)5-6-15-12-7-11(19-2)4-3-10(12)8-14/h3-4,7,9,15H,5-6H2,1-2H3
InChIKeyAOUHSVFJHBRPSE-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.35
Rot. Bonds5

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

4-methoxy-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile (PubChem CID 81306204) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 4-methoxy-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
PubChem CID81306204
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name4-methoxy-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
SMILESCOc1ccc(C#N)c(NCCc2ncn(C)n2)c1
InChIInChI=1S/C13H15N5O/c1-18-9-16-13(17-18)5-6-15-12-7-11(19-2)4-3-10(12)8-14/h3-4,7,9,15H,5-6H2,1-2H3
InChIKeyAOUHSVFJHBRPSE-UHFFFAOYSA-N
XLogP1.35
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]benzonitrile
CID 113381723
4-methoxy-2-(2-methoxyethylamino)benzonitrile
CID 81298922
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
2-[2-(azepan-1-yl)ethylamino]-4-methoxybenzonitrile
CID 81303360
4-methoxy-2-(5-methoxypentylamino)benzonitrile
CID 114130567
2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile
CID 81303362
4-methoxy-2-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 81299070
4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzonitrile
CID 80683190
2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-4-carbonitrile
CID 80683010
4-methoxy-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 81302773
2-chloro-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 80683009

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile?
The IUPAC name of 4-methoxy-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile (CID 81306204) is 4-methoxy-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile.
What is the SMILES notation for 4-methoxy-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile?
The canonical SMILES for 4-methoxy-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile is COc1ccc(C#N)c(NCCc2ncn(C)n2)c1.
What is the InChIKey of 4-methoxy-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile?
The InChIKey is AOUHSVFJHBRPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c1-18-9-16-13(17-18)5-6-15-12-7-11(19-2)4-3-10(12)8-14/h3-4,7,9,15H,5-6H2,1-2H3.
What are the key properties of 4-methoxy-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile?
4-methoxy-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile has a molecular weight of 257.30 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile is sourced from PubChem (CID 81306204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).