3-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole

C19H20ClN3S2 — CID 21013353

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole
SMILESCCn1c(CSc2ccc(C)cc2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C19H20ClN3S2/c1-3-23-18(13-24-16-10-8-14(2)9-11-16)21-22-19(23)25-12-15-6-4-5-7-17(15)20/h4-11H,3,12-13H2,1-2H3
InChIKeyIHKUIJDSQZRFLC-UHFFFAOYSA-N
MW389.98 g/mol
LogP5.84
Rot. Bonds7

About 3-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole

3-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole (PubChem CID 21013353) has the molecular formula C19H20ClN3S2 and a molecular weight of 389.98 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole
PubChem CID21013353
Molecular FormulaC19H20ClN3S2
Molecular Weight389.98 g/mol
Exact Mass389.08
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole
SMILESCCn1c(CSc2ccc(C)cc2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C19H20ClN3S2/c1-3-23-18(13-24-16-10-8-14(2)9-11-16)21-22-19(23)25-12-15-6-4-5-7-17(15)20/h4-11H,3,12-13H2,1-2H3
InChIKeyIHKUIJDSQZRFLC-UHFFFAOYSA-N
XLogP5.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.98
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-3-[(4-methylphenyl)sulfanylmethyl]-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 21013347
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 21013424
4-ethyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole
CID 21013455
N-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-6-(4-methylphenyl)pyridazin-3-amine
CID 108774051
[5-[(2,3-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 107306664
3-[(2-chlorophenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17304972
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylaniline
CID 1164594
3-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 865578
3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 19635186
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 4237045
ethyl 4-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 21013467
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 21013395

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole (CID 21013353) is 3-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole is CCn1c(CSc2ccc(C)cc2)nnc1SCc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole?
The InChIKey is IHKUIJDSQZRFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3S2/c1-3-23-18(13-24-16-10-8-14(2)9-11-16)21-22-19(23)25-12-15-6-4-5-7-17(15)20/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole?
3-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole has a molecular weight of 389.98 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole is sourced from PubChem (CID 21013353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).