2-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C25H17N5S — CID 18290645

IUPAC2-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)n1-c1ccccc1
InChIInChI=1S/C25H17N5S/c26-15-16-31-25-29-28-24(30(25)19-11-5-2-6-12-19)21-17-23(18-9-3-1-4-10-18)27-22-14-8-7-13-20(21)22/h1-14,17H,16H2
InChIKeyNWECHMUYBZRMOR-UHFFFAOYSA-N
MW419.51 g/mol
LogP5.77
Rot. Bonds5

About 2-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

2-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 18290645) has the molecular formula C25H17N5S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID18290645
Molecular FormulaC25H17N5S
Molecular Weight419.51 g/mol
Exact Mass419.12
IUPAC Name2-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)n1-c1ccccc1
InChIInChI=1S/C25H17N5S/c26-15-16-31-25-29-28-24(30(25)19-11-5-2-6-12-19)21-17-23(18-9-3-1-4-10-18)27-22-14-8-7-13-20(21)22/h1-14,17H,16H2
InChIKeyNWECHMUYBZRMOR-UHFFFAOYSA-N
XLogP5.77
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile with MolForge

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Related Compounds

2-methyl-5-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 39978500
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2084397
3-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7753322
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 17137282
4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylquinoline
CID 30695364
2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3140221
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
CID 35422865
2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2680759
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4509563
4-[5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 19727527
4-[5-(2-ethoxyethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 7753319
4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)quinoline
CID 4786636

Frequently Asked Questions

What is the IUPAC name of 2-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 18290645) is 2-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is N#CCSc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)n1-c1ccccc1.
What is the InChIKey of 2-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is NWECHMUYBZRMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5S/c26-15-16-31-25-29-28-24(30(25)19-11-5-2-6-12-19)21-17-23(18-9-3-1-4-10-18)27-22-14-8-7-13-20(21)22/h1-14,17H,16H2.
What are the key properties of 2-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 419.51 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 18290645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).