3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-propylsulfanyl-1,2,4-triazole

C19H20ClN3OS — CID 126102353

IUPAC3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-propylsulfanyl-1,2,4-triazole
SMILESCCCSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(OCC)cc1
InChIInChI=1S/C19H20ClN3OS/c1-3-13-25-19-22-21-18(14-5-7-15(20)8-6-14)23(19)16-9-11-17(12-10-16)24-4-2/h5-12H,3-4,13H2,1-2H3
InChIKeyFDXSTDKNKYLBOF-UHFFFAOYSA-N
MW373.91 g/mol
LogP5.49
Rot. Bonds7

About 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-propylsulfanyl-1,2,4-triazole

3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-propylsulfanyl-1,2,4-triazole (PubChem CID 126102353) has the molecular formula C19H20ClN3OS and a molecular weight of 373.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-propylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-propylsulfanyl-1,2,4-triazole
PubChem CID126102353
Molecular FormulaC19H20ClN3OS
Molecular Weight373.91 g/mol
Exact Mass373.10
IUPAC Name3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-propylsulfanyl-1,2,4-triazole
SMILESCCCSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(OCC)cc1
InChIInChI=1S/C19H20ClN3OS/c1-3-13-25-19-22-21-18(14-5-7-15(20)8-6-14)23(19)16-9-11-17(12-10-16)24-4-2/h5-12H,3-4,13H2,1-2H3
InChIKeyFDXSTDKNKYLBOF-UHFFFAOYSA-N
XLogP5.49
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.91
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5216354
3,4-bis(4-chlorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126107211
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-1,2,4-triazole
CID 126103704
1-(4-chlorophenyl)-2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 22333111
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3917519
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazole
CID 5004145
4-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7571636
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040512
5-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
CID 4555507
4-(4-ethoxyphenyl)-3-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 4244994
5-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
CID 3570957
2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 3377992

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-propylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-propylsulfanyl-1,2,4-triazole (CID 126102353) is 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-propylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-propylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-propylsulfanyl-1,2,4-triazole is CCCSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(OCC)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-propylsulfanyl-1,2,4-triazole?
The InChIKey is FDXSTDKNKYLBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3OS/c1-3-13-25-19-22-21-18(14-5-7-15(20)8-6-14)23(19)16-9-11-17(12-10-16)24-4-2/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-propylsulfanyl-1,2,4-triazole?
3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-propylsulfanyl-1,2,4-triazole has a molecular weight of 373.91 g/mol, XLogP of 5.49, 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-(4-ethoxyphenyl)-5-propylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 126102353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).