4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile

C14H12N6 — CID 61004801

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile
SMILESCn1cnnc1CNc1c(C#N)cnc2ccccc12
InChIInChI=1S/C14H12N6/c1-20-9-18-19-13(20)8-17-14-10(6-15)7-16-12-5-3-2-4-11(12)14/h2-5,7,9H,8H2,1H3,(H,16,17)
InChIKeyXPVBRDJRNKXFCU-UHFFFAOYSA-N
MW264.29 g/mol
LogP1.85
Rot. Bonds3

About 4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile

4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile (PubChem CID 61004801) has the molecular formula C14H12N6 and a molecular weight of 264.29 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile
PubChem CID61004801
Molecular FormulaC14H12N6
Molecular Weight264.29 g/mol
Exact Mass264.11
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile
SMILESCn1cnnc1CNc1c(C#N)cnc2ccccc12
InChIInChI=1S/C14H12N6/c1-20-9-18-19-13(20)8-17-14-10(6-15)7-16-12-5-3-2-4-11(12)14/h2-5,7,9H,8H2,1H3,(H,16,17)
InChIKeyXPVBRDJRNKXFCU-UHFFFAOYSA-N
XLogP1.85
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile (CID 61004801) is 4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile is Cn1cnnc1CNc1c(C#N)cnc2ccccc12.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile?
The InChIKey is XPVBRDJRNKXFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6/c1-20-9-18-19-13(20)8-17-14-10(6-15)7-16-12-5-3-2-4-11(12)14/h2-5,7,9H,8H2,1H3,(H,16,17).
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile?
4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile has a molecular weight of 264.29 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 61004801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).