3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole

C23H21ClFN3S2 — CID 19642857

IUPAC3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(F)cc2Cl)nnc1-c1csc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C23H21ClFN3S2/c1-4-28-22(19-13-29-15(3)21(19)16-7-5-14(2)6-8-16)26-27-23(28)30-12-17-9-10-18(25)11-20(17)24/h5-11,13H,4,12H2,1-3H3
InChIKeyIQZUBJUTFKWGCK-UHFFFAOYSA-N
MW458.03 g/mol
LogP7.40
Rot. Bonds6

About 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole

3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole (PubChem CID 19642857) has the molecular formula C23H21ClFN3S2 and a molecular weight of 458.03 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole
PubChem CID19642857
Molecular FormulaC23H21ClFN3S2
Molecular Weight458.03 g/mol
Exact Mass457.08
IUPAC Name3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(F)cc2Cl)nnc1-c1csc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C23H21ClFN3S2/c1-4-28-22(19-13-29-15(3)21(19)16-7-5-14(2)6-8-16)26-27-23(28)30-12-17-9-10-18(25)11-20(17)24/h5-11,13H,4,12H2,1-3H3
InChIKeyIQZUBJUTFKWGCK-UHFFFAOYSA-N
XLogP7.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.03
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole
CID 19642858
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole
CID 19642863
4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole
CID 19642861
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole
CID 19642398
3-(1-benzothiophen-3-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 19723414
4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole
CID 19642509
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole
CID 19642519
N-(3,4-dichlorophenyl)-2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307571
3-(4,5-dimethylthiophen-3-yl)-4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19720846
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642919
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole
CID 17307593
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 2482234

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole (CID 19642857) is 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole is CCn1c(SCc2ccc(F)cc2Cl)nnc1-c1csc(C)c1-c1ccc(C)cc1.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole?
The InChIKey is IQZUBJUTFKWGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3S2/c1-4-28-22(19-13-29-15(3)21(19)16-7-5-14(2)6-8-16)26-27-23(28)30-12-17-9-10-18(25)11-20(17)24/h5-11,13H,4,12H2,1-3H3.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole?
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole has a molecular weight of 458.03 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole is sourced from PubChem (CID 19642857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).