4-[5-[(4-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-2-phenylquinoline

C29H25BrN4OS — CID 98166869

IUPAC4-[5-[(4-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
SMILESBrc1ccc(CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc34)n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C29H25BrN4OS/c30-22-14-12-20(13-15-22)19-36-29-33-32-28(34(29)18-23-9-6-16-35-23)25-17-27(21-7-2-1-3-8-21)31-26-11-5-4-10-24(25)26/h1-5,7-8,10-15,17,23H,6,9,16,18-19H2/t23-/m0/s1
InChIKeyWYWJCGNPFKELEV-QHCPKHFHSA-N
MW557.52 g/mol
LogP7.39
Rot. Bonds7

About 4-[5-[(4-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-2-phenylquinoline

4-[5-[(4-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-2-phenylquinoline (PubChem CID 98166869) has the molecular formula C29H25BrN4OS and a molecular weight of 557.52 g/mol. Its IUPAC name is 4-[5-[(4-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-2-phenylquinoline.

Molecular Properties

Compound Name4-[5-[(4-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
PubChem CID98166869
Molecular FormulaC29H25BrN4OS
Molecular Weight557.52 g/mol
Exact Mass556.09
IUPAC Name4-[5-[(4-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
SMILESBrc1ccc(CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc34)n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C29H25BrN4OS/c30-22-14-12-20(13-15-22)19-36-29-33-32-28(34(29)18-23-9-6-16-35-23)25-17-27(21-7-2-1-3-8-21)31-26-11-5-4-10-24(25)26/h1-5,7-8,10-15,17,23H,6,9,16,18-19H2/t23-/m0/s1
InChIKeyWYWJCGNPFKELEV-QHCPKHFHSA-N
XLogP7.39
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.52
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(4-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-2-phenylquinoline with MolForge

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Related Compounds

4-[5-[(4-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46089700
2-[[4-(oxolan-2-ylmethyl)-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]anthracene-9,10-dione
CID 46085307
4-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46089654
4-[4-(oxolan-2-ylmethyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46089681
3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113443
3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 19724032
4-[5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 19727527
3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 39848012
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46085135
4-[5-[(4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46089513
3-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7459369
2-[(4-chlorophenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515458

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-2-phenylquinoline?
The IUPAC name of 4-[5-[(4-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-2-phenylquinoline (CID 98166869) is 4-[5-[(4-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-2-phenylquinoline.
What is the SMILES notation for 4-[5-[(4-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-2-phenylquinoline?
The canonical SMILES for 4-[5-[(4-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-2-phenylquinoline is Brc1ccc(CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc34)n2C[C@@H]2CCCO2)cc1.
What is the InChIKey of 4-[5-[(4-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-2-phenylquinoline?
The InChIKey is WYWJCGNPFKELEV-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H25BrN4OS/c30-22-14-12-20(13-15-22)19-36-29-33-32-28(34(29)18-23-9-6-16-35-23)25-17-27(21-7-2-1-3-8-21)31-26-11-5-4-10-24(25)26/h1-5,7-8,10-15,17,23H,6,9,16,18-19H2/t23-/m0/s1.
What are the key properties of 4-[5-[(4-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-2-phenylquinoline?
4-[5-[(4-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-2-phenylquinoline has a molecular weight of 557.52 g/mol, XLogP of 7.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-2-phenylquinoline is sourced from PubChem (CID 98166869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).