3-[(4-chlorophenyl)methylsulfanylmethyl]-5-[(2,5-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole

C19H18Cl3N3S2 — CID 3779445

IUPAC3-[(4-chlorophenyl)methylsulfanylmethyl]-5-[(2,5-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(CSCc2ccc(Cl)cc2)nnc1SCc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H18Cl3N3S2/c1-2-25-18(12-26-10-13-3-5-15(20)6-4-13)23-24-19(25)27-11-14-9-16(21)7-8-17(14)22/h3-9H,2,10-12H2,1H3
InChIKeyPGBOXFVBTCAVRU-UHFFFAOYSA-N
MW458.87 g/mol
LogP6.98
Rot. Bonds8

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

3-[(4-chlorophenyl)methylsulfanylmethyl]-5-[(2,5-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (PubChem CID 3779445) has the molecular formula C19H18Cl3N3S2 and a molecular weight of 458.87 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanylmethyl]-5-[(2,5-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanylmethyl]-5-[(2,5-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
PubChem CID3779445
Molecular FormulaC19H18Cl3N3S2
Molecular Weight458.87 g/mol
Exact Mass457.00
IUPAC Name3-[(4-chlorophenyl)methylsulfanylmethyl]-5-[(2,5-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(CSCc2ccc(Cl)cc2)nnc1SCc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H18Cl3N3S2/c1-2-25-18(12-26-10-13-3-5-15(20)6-4-13)23-24-19(25)27-11-14-9-16(21)7-8-17(14)22/h3-9H,2,10-12H2,1H3
InChIKeyPGBOXFVBTCAVRU-UHFFFAOYSA-N
XLogP6.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.87
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 1483476
3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 3812547
[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 103046802
N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126367448
4-chloro-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]aniline
CID 1082168
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazole
CID 5126743
2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1021941
5-[(2,5-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 65317727
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-phenylethyl)-1,2,4-triazole
CID 17303011
3-[(4-chlorophenyl)methylsulfanyl]-5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 126356402
3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 2764242
3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 17383765

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanylmethyl]-5-[(2,5-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanylmethyl]-5-[(2,5-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (CID 3779445) is 3-[(4-chlorophenyl)methylsulfanylmethyl]-5-[(2,5-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanylmethyl]-5-[(2,5-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanylmethyl]-5-[(2,5-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole is CCn1c(CSCc2ccc(Cl)cc2)nnc1SCc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanylmethyl]-5-[(2,5-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The InChIKey is PGBOXFVBTCAVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3N3S2/c1-2-25-18(12-26-10-13-3-5-15(20)6-4-13)23-24-19(25)27-11-14-9-16(21)7-8-17(14)22/h3-9H,2,10-12H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanylmethyl]-5-[(2,5-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanylmethyl]-5-[(2,5-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole has a molecular weight of 458.87 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanylmethyl]-5-[(2,5-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 3779445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).