3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole

C22H18ClN3OS — CID 3887915

IUPAC3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
SMILESClc1ccc(-c2nnc(SCC=Cc3ccccc3)n2Cc2ccco2)cc1
InChIInChI=1S/C22H18ClN3OS/c23-19-12-10-18(11-13-19)21-24-25-22(26(21)16-20-9-4-14-27-20)28-15-5-8-17-6-2-1-3-7-17/h1-14H,15-16H2
InChIKeyVQDWRDJIGFHTGO-UHFFFAOYSA-N
MW407.93 g/mol
LogP6.05
Rot. Bonds7

About 3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole

3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole (PubChem CID 3887915) has the molecular formula C22H18ClN3OS and a molecular weight of 407.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
PubChem CID3887915
Molecular FormulaC22H18ClN3OS
Molecular Weight407.93 g/mol
Exact Mass407.09
IUPAC Name3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
SMILESClc1ccc(-c2nnc(SCC=Cc3ccccc3)n2Cc2ccco2)cc1
InChIInChI=1S/C22H18ClN3OS/c23-19-12-10-18(11-13-19)21-24-25-22(26(21)16-20-9-4-14-27-20)28-15-5-8-17-6-2-1-3-7-17/h1-14H,15-16H2
InChIKeyVQDWRDJIGFHTGO-UHFFFAOYSA-N
XLogP6.05
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.93
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazole
CID 7989371
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 4311227
3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-methylsulfanyl-1,2,4-triazole
CID 7989436
3-(4-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 2481900
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 30439424
4-[4-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
CID 7988725
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 7989372
5-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 9321583
tert-butyl 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2427807
N'-[2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 3980659
4-ethyl-3-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
CID 2048177
3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 24562112

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole (CID 3887915) is 3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole is Clc1ccc(-c2nnc(SCC=Cc3ccccc3)n2Cc2ccco2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole?
The InChIKey is VQDWRDJIGFHTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3OS/c23-19-12-10-18(11-13-19)21-24-25-22(26(21)16-20-9-4-14-27-20)28-15-5-8-17-6-2-1-3-7-17/h1-14H,15-16H2.
What are the key properties of 3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole?
3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole has a molecular weight of 407.93 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 3887915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).