3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole

C17H16ClN3OS — CID 24619358

IUPAC3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole
SMILESCc1ccc(/C=C/c2nc(SC(C)c3ccccc3Cl)n[nH]2)o1
InChIInChI=1S/C17H16ClN3OS/c1-11-7-8-13(22-11)9-10-16-19-17(21-20-16)23-12(2)14-5-3-4-6-15(14)18/h3-10,12H,1-2H3,(H,19,20,21)/b10-9+
InChIKeyNFFLQTCTQUKXBG-MDZDMXLPSA-N
MW345.86 g/mol
LogP5.38
Rot. Bonds5

About 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole

3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole (PubChem CID 24619358) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole
PubChem CID24619358
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole
SMILESCc1ccc(/C=C/c2nc(SC(C)c3ccccc3Cl)n[nH]2)o1
InChIInChI=1S/C17H16ClN3OS/c1-11-7-8-13(22-11)9-10-16-19-17(21-20-16)23-12(2)14-5-3-4-6-15(14)18/h3-10,12H,1-2H3,(H,19,20,21)/b10-9+
InChIKeyNFFLQTCTQUKXBG-MDZDMXLPSA-N
XLogP5.38
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.86
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 18145501
2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 18145518
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24619357
N-(furan-2-ylmethyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18145488
3,3-dimethyl-4-[2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-quinoxalin-2-one
CID 24619396
6-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenanthridine
CID 18275467
2-[5-[2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol
CID 2953442
2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 39028041
1-(3,4-difluorophenyl)-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 39028025
2-(4-methylphenyl)-5-[1-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,4-oxadiazole
CID 24607937
3-(3-methoxyphenyl)-5-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 18145498
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24619432

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole?
The IUPAC name of 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole (CID 24619358) is 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole is Cc1ccc(/C=C/c2nc(SC(C)c3ccccc3Cl)n[nH]2)o1.
What is the InChIKey of 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole?
The InChIKey is NFFLQTCTQUKXBG-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c1-11-7-8-13(22-11)9-10-16-19-17(21-20-16)23-12(2)14-5-3-4-6-15(14)18/h3-10,12H,1-2H3,(H,19,20,21)/b10-9+.
What are the key properties of 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole?
3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole has a molecular weight of 345.86 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 24619358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).