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

C21H18ClN3O2S — CID 7823573

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole
SMILESCOc1cccc(-c2nnc(SCc3ccccc3Cl)n2Cc2ccco2)c1
InChIInChI=1S/C21H18ClN3O2S/c1-26-17-8-4-7-15(12-17)20-23-24-21(25(20)13-18-9-5-11-27-18)28-14-16-6-2-3-10-19(16)22/h2-12H,13-14H2,1H3
InChIKeyFLXIWCOUAWBSPG-UHFFFAOYSA-N
MW411.91 g/mol
LogP5.54
Rot. Bonds7

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

3-[(2-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole (PubChem CID 7823573) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole
PubChem CID7823573
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole
SMILESCOc1cccc(-c2nnc(SCc3ccccc3Cl)n2Cc2ccco2)c1
InChIInChI=1S/C21H18ClN3O2S/c1-26-17-8-4-7-15(12-17)20-23-24-21(25(20)13-18-9-5-11-27-18)28-14-16-6-2-3-10-19(16)22/h2-12H,13-14H2,1H3
InChIKeyFLXIWCOUAWBSPG-UHFFFAOYSA-N
XLogP5.54
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole
CID 4034537
4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7823587
3-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole
CID 46607139
4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 78762774
2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3268432
4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 3659872
methyl 2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7823570
N-(2-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3797449
3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole
CID 29325178
4-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(5-methylfuran-2-yl)-1,3-thiazole
CID 39532730
3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole
CID 31431748
2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 46690922

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole (CID 7823573) is 3-[(2-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole is COc1cccc(-c2nnc(SCc3ccccc3Cl)n2Cc2ccco2)c1.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole?
The InChIKey is FLXIWCOUAWBSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-26-17-8-4-7-15(12-17)20-23-24-21(25(20)13-18-9-5-11-27-18)28-14-16-6-2-3-10-19(16)22/h2-12H,13-14H2,1H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole?
3-[(2-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole has a molecular weight of 411.91 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 7823573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).