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

C19H19ClFN3S2 — CID 1483476

IUPAC3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(CSCc2ccc(Cl)cc2)nnc1SCc1ccc(F)cc1
InChIInChI=1S/C19H19ClFN3S2/c1-2-24-18(13-25-11-14-3-7-16(20)8-4-14)22-23-19(24)26-12-15-5-9-17(21)10-6-15/h3-10H,2,11-13H2,1H3
InChIKeyQHANQEINTKGNAY-UHFFFAOYSA-N
MW407.97 g/mol
LogP5.82
Rot. Bonds8

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

3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 1483476) has the molecular formula C19H19ClFN3S2 and a molecular weight of 407.97 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID1483476
Molecular FormulaC19H19ClFN3S2
Molecular Weight407.97 g/mol
Exact Mass407.07
IUPAC Name3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(CSCc2ccc(Cl)cc2)nnc1SCc1ccc(F)cc1
InChIInChI=1S/C19H19ClFN3S2/c1-2-24-18(13-25-11-14-3-7-16(20)8-4-14)22-23-19(24)26-12-15-5-9-17(21)10-6-15/h3-10H,2,11-13H2,1H3
InChIKeyQHANQEINTKGNAY-UHFFFAOYSA-N
XLogP5.82
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.97
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 3812547
3-[(4-chlorophenyl)methylsulfanylmethyl]-5-[(2,5-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 3779445
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
N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365735
N-cyclopentyl-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126368436
2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1021941
2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 126363414
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2206139
3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 2764242
N-(4-chlorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126366987
2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 126363361

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole (CID 1483476) is 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole is CCn1c(CSCc2ccc(Cl)cc2)nnc1SCc1ccc(F)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is QHANQEINTKGNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3S2/c1-2-24-18(13-25-11-14-3-7-16(20)8-4-14)22-23-19(24)26-12-15-5-9-17(21)10-6-15/h3-10H,2,11-13H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 407.97 g/mol, XLogP of 5.82, 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]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 1483476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).