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

C19H14N6 — CID 75471548

IUPAC4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1NCc1nncn1-c1ccccc1
InChIInChI=1S/C19H14N6/c20-10-14-11-21-17-9-5-4-8-16(17)19(14)22-12-18-24-23-13-25(18)15-6-2-1-3-7-15/h1-9,11,13H,12H2,(H,21,22)
InChIKeyTWRVPQVODJNXFI-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.30
Rot. Bonds4

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

4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile (PubChem CID 75471548) has the molecular formula C19H14N6 and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile
PubChem CID75471548
Molecular FormulaC19H14N6
Molecular Weight326.36 g/mol
Exact Mass326.13
IUPAC Name4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1NCc1nncn1-c1ccccc1
InChIInChI=1S/C19H14N6/c20-10-14-11-21-17-9-5-4-8-16(17)19(14)22-12-18-24-23-13-25(18)15-6-2-1-3-7-15/h1-9,11,13H,12H2,(H,21,22)
InChIKeyTWRVPQVODJNXFI-UHFFFAOYSA-N
XLogP3.30
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile
CID 61004801
4-chloro-2-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
CID 75515541
4-[(2-chlorophenyl)methylamino]quinoline-3-carbonitrile
CID 43668942
4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile
CID 133449169
4-[(5-methylpyrazin-2-yl)methylamino]quinoline-3-carbonitrile
CID 62846842
4-(propylamino)quinoline-3-carbonitrile
CID 43668866
4-[(2-nitrophenyl)methylamino]quinoline-3-carbonitrile
CID 133275043
4-(1,3-thiazol-4-ylmethylamino)quinoline-3-carbonitrile
CID 55258412
4-(1H-imidazol-2-ylmethylamino)quinoline-3-carbonitrile
CID 64531887
4-(methylamino)quinoline-3-carbonitrile
CID 43668892
4-[[4-(methoxymethyl)phenyl]methylamino]quinoline-3-carbonitrile
CID 133310634
4-[(4-methoxyphenyl)methylamino]quinoline-3-carbonitrile
CID 78885590

Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile?
The IUPAC name of 4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile (CID 75471548) is 4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile?
The canonical SMILES for 4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile is N#Cc1cnc2ccccc2c1NCc1nncn1-c1ccccc1.
What is the InChIKey of 4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile?
The InChIKey is TWRVPQVODJNXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6/c20-10-14-11-21-17-9-5-4-8-16(17)19(14)22-12-18-24-23-13-25(18)15-6-2-1-3-7-15/h1-9,11,13H,12H2,(H,21,22).
What are the key properties of 4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile?
4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile has a molecular weight of 326.36 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenyl-1,2,4-triazol-3-yl)methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 75471548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).