3-[2-[4-[(2S)-butan-2-yl]phenyl]quinolin-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione

C22H22N4S — CID 27520431

IUPAC3-[2-[4-[(2S)-butan-2-yl]phenyl]quinolin-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCC[C@H](C)c1ccc(-c2cc(-c3n[nH]c(=S)n3C)c3ccccc3n2)cc1
InChIInChI=1S/C22H22N4S/c1-4-14(2)15-9-11-16(12-10-15)20-13-18(21-24-25-22(27)26(21)3)17-7-5-6-8-19(17)23-20/h5-14H,4H2,1-3H3,(H,25,27)/t14-/m0/s1
InChIKeyRIVVEWNIRXJYDF-AWEZNQCLSA-N
MW374.51 g/mol
LogP5.87
Rot. Bonds4

About 3-[2-[4-[(2S)-butan-2-yl]phenyl]quinolin-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione

3-[2-[4-[(2S)-butan-2-yl]phenyl]quinolin-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 27520431) has the molecular formula C22H22N4S and a molecular weight of 374.51 g/mol. Its IUPAC name is 3-[2-[4-[(2S)-butan-2-yl]phenyl]quinolin-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-[4-[(2S)-butan-2-yl]phenyl]quinolin-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID27520431
Molecular FormulaC22H22N4S
Molecular Weight374.51 g/mol
Exact Mass374.16
IUPAC Name3-[2-[4-[(2S)-butan-2-yl]phenyl]quinolin-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCC[C@H](C)c1ccc(-c2cc(-c3n[nH]c(=S)n3C)c3ccccc3n2)cc1
InChIInChI=1S/C22H22N4S/c1-4-14(2)15-9-11-16(12-10-15)20-13-18(21-24-25-22(27)26(21)3)17-7-5-6-8-19(17)23-20/h5-14H,4H2,1-3H3,(H,25,27)/t14-/m0/s1
InChIKeyRIVVEWNIRXJYDF-AWEZNQCLSA-N
XLogP5.87
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[2-[4-[(2S)-butan-2-yl]phenyl]quinolin-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

3-[2-[4-[(2R)-butan-2-yl]phenyl]quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 7026725
2-(4-butan-2-ylphenyl)quinoline-4-carboxylic acid
CID 3796863
3-[2-(4-butoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 3347124
3-[2-(3-ethoxyphenyl)quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 998907
4-(2-methoxy-5-phenylphenyl)-3-(2-phenylquinolin-4-yl)-1H-1,2,4-triazole-5-thione
CID 44758620
2-[4-[(2R)-butan-2-yl]phenyl]-N-[(1-methylpiperidin-4-ylidene)amino]quinoline-4-carboxamide
CID 40574020
6-butan-2-yl-2-phenylquinoline-4-carboxylic acid
CID 5183220
2-[4-[(2S)-butan-2-yl]phenyl]-N-[(Z)-furan-3-ylmethylideneamino]quinoline-4-carboxamide
CID 5454997
4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)quinoline
CID 4786636
2-[[4-amino-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
CID 11834475
2-(4-butan-2-ylphenyl)-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]quinoline-4-carboxamide
CID 4590564
3-(6-chloro-2-methylquinolin-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 82449126

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2S)-butan-2-yl]phenyl]quinolin-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-[4-[(2S)-butan-2-yl]phenyl]quinolin-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 27520431) is 3-[2-[4-[(2S)-butan-2-yl]phenyl]quinolin-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-[4-[(2S)-butan-2-yl]phenyl]quinolin-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-[4-[(2S)-butan-2-yl]phenyl]quinolin-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione is CC[C@H](C)c1ccc(-c2cc(-c3n[nH]c(=S)n3C)c3ccccc3n2)cc1.
What is the InChIKey of 3-[2-[4-[(2S)-butan-2-yl]phenyl]quinolin-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is RIVVEWNIRXJYDF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22N4S/c1-4-14(2)15-9-11-16(12-10-15)20-13-18(21-24-25-22(27)26(21)3)17-7-5-6-8-19(17)23-20/h5-14H,4H2,1-3H3,(H,25,27)/t14-/m0/s1.
What are the key properties of 3-[2-[4-[(2S)-butan-2-yl]phenyl]quinolin-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[2-[4-[(2S)-butan-2-yl]phenyl]quinolin-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 374.51 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(2S)-butan-2-yl]phenyl]quinolin-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 27520431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).