3-(4-chlorophenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole

C21H17ClFN3O2S — CID 2441811

IUPAC3-(4-chlorophenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)cc1F
InChIInChI=1S/C21H17ClFN3O2S/c1-27-19-9-4-14(11-18(19)23)13-29-21-25-24-20(15-5-7-16(22)8-6-15)26(21)12-17-3-2-10-28-17/h2-11H,12-13H2,1H3
InChIKeySYHKWOFBZFWYJY-UHFFFAOYSA-N
MW429.90 g/mol
LogP5.68
Rot. Bonds7

About 3-(4-chlorophenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole

3-(4-chlorophenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole (PubChem CID 2441811) has the molecular formula C21H17ClFN3O2S and a molecular weight of 429.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
PubChem CID2441811
Molecular FormulaC21H17ClFN3O2S
Molecular Weight429.90 g/mol
Exact Mass429.07
IUPAC Name3-(4-chlorophenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)cc1F
InChIInChI=1S/C21H17ClFN3O2S/c1-27-19-9-4-14(11-18(19)23)13-29-21-25-24-20(15-5-7-16(22)8-6-15)26(21)12-17-3-2-10-28-17/h2-11H,12-13H2,1H3
InChIKeySYHKWOFBZFWYJY-UHFFFAOYSA-N
XLogP5.68
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.90
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazole
CID 7989371
3-(4-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 2481900
5-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 9321583
3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-methylsulfanyl-1,2,4-triazole
CID 7989436
4-(furan-2-ylmethyl)-3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazole
CID 78883306
4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2396331
4-[5-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 2018799
5-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 78825971
4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7823587
[4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32971630
3-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901058
4-butyl-3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
CID 112774848

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole (CID 2441811) is 3-(4-chlorophenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole is COc1ccc(CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)cc1F.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole?
The InChIKey is SYHKWOFBZFWYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2S/c1-27-19-9-4-14(11-18(19)23)13-29-21-25-24-20(15-5-7-16(22)8-6-15)26(21)12-17-3-2-10-28-17/h2-11H,12-13H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole?
3-(4-chlorophenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole has a molecular weight of 429.90 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 2441811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).