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

C26H21BrN4S — CID 19727527

IUPAC4-[5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline
SMILESCCn1c(SCc2cccc(Br)c2)nnc1-c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C26H21BrN4S/c1-2-31-25(29-30-26(31)32-17-18-9-8-12-20(27)15-18)22-16-24(19-10-4-3-5-11-19)28-23-14-7-6-13-21(22)23/h3-16H,2,17H2,1H3
InChIKeyNXULNILEQAVYRV-UHFFFAOYSA-N
MW501.45 g/mol
LogP7.24
Rot. Bonds6

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

4-[5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline (PubChem CID 19727527) has the molecular formula C26H21BrN4S and a molecular weight of 501.45 g/mol. Its IUPAC name is 4-[5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline.

Molecular Properties

Compound Name4-[5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline
PubChem CID19727527
Molecular FormulaC26H21BrN4S
Molecular Weight501.45 g/mol
Exact Mass500.07
IUPAC Name4-[5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline
SMILESCCn1c(SCc2cccc(Br)c2)nnc1-c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C26H21BrN4S/c1-2-31-25(29-30-26(31)32-17-18-9-8-12-20(27)15-18)22-16-24(19-10-4-3-5-11-19)28-23-14-7-6-13-21(22)23/h3-16H,2,17H2,1H3
InChIKeyNXULNILEQAVYRV-UHFFFAOYSA-N
XLogP7.24
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.45
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylquinoline
CID 30695364
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
CID 35422865
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4509563
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
CID 60560103
4-[5-(2-ethoxyethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 7753319
3-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7753322
4-[4-ethyl-5-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46085147
1-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 16514740
4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 19727255
3-[(3-bromophenyl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 92645023
4-[5-[(4-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 98166869
4-[5-[(4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46089513

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline?
The IUPAC name of 4-[5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline (CID 19727527) is 4-[5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline.
What is the SMILES notation for 4-[5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline?
The canonical SMILES for 4-[5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline is CCn1c(SCc2cccc(Br)c2)nnc1-c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 4-[5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline?
The InChIKey is NXULNILEQAVYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN4S/c1-2-31-25(29-30-26(31)32-17-18-9-8-12-20(27)15-18)22-16-24(19-10-4-3-5-11-19)28-23-14-7-6-13-21(22)23/h3-16H,2,17H2,1H3.
What are the key properties of 4-[5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline?
4-[5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline has a molecular weight of 501.45 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline is sourced from PubChem (CID 19727527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).