(4-chlorophenyl)-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-yl]methanone

C21H16ClN3O2S — CID 1267712

IUPAC(4-chlorophenyl)-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-yl]methanone
SMILESCc1nnc(SCc2ccc(C(=O)c3ccc(Cl)cc3)o2)n1-c1ccccc1
InChIInChI=1S/C21H16ClN3O2S/c1-14-23-24-21(25(14)17-5-3-2-4-6-17)28-13-18-11-12-19(27-18)20(26)15-7-9-16(22)10-8-15/h2-12H,13H2,1H3
InChIKeyPMUFZQFGXVQWPX-UHFFFAOYSA-N
MW409.90 g/mol
LogP5.35
Rot. Bonds6

About (4-chlorophenyl)-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-yl]methanone

(4-chlorophenyl)-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-yl]methanone (PubChem CID 1267712) has the molecular formula C21H16ClN3O2S and a molecular weight of 409.90 g/mol. Its IUPAC name is (4-chlorophenyl)-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-yl]methanone
PubChem CID1267712
Molecular FormulaC21H16ClN3O2S
Molecular Weight409.90 g/mol
Exact Mass409.07
IUPAC Name(4-chlorophenyl)-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-yl]methanone
SMILESCc1nnc(SCc2ccc(C(=O)c3ccc(Cl)cc3)o2)n1-c1ccccc1
InChIInChI=1S/C21H16ClN3O2S/c1-14-23-24-21(25(14)17-5-3-2-4-6-17)28-13-18-11-12-19(27-18)20(26)15-7-9-16(22)10-8-15/h2-12H,13H2,1H3
InChIKeyPMUFZQFGXVQWPX-UHFFFAOYSA-N
XLogP5.35
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.90
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-chlorophenyl)-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-yl]methanone with MolForge

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Related Compounds

1-[3-({[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}methyl)-4-methoxyphenyl]ethanone
CID 2296200
1-(4-chlorophenyl)-2-{[4-(4-methoxyphenyl)-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 2197810
1-(4-methoxy-3-{[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}phenyl)ethanone
CID 2528634
2-{[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-(5-methylfuran-2-yl)methylidene]acetohydrazide
CID 6887771
2-[(4,5-Diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylfuran-2-yl)ethanone
CID 1267747
1-(1-Benzofuran-2-yl)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 2732740
1-(4-chlorophenyl)-2-{[5-(2-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 1264570
2-(4-Chlorophenyl)-5-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 2127267
1-(Furan-2-yl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2344488
N-(3-chlorophenyl)-2-({5-[2-(5-methyl-2-furyl)ethyl]-4-phenyl-4H-1,2,4-triazol-3-yl}thio)acetamide
CID 2955612
N-(2-chlorophenyl)-2-[[5-[2-(5-methylfuran-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2958110
1-(4-Chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2747136

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-yl]methanone (CID 1267712) is (4-chlorophenyl)-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-yl]methanone is Cc1nnc(SCc2ccc(C(=O)c3ccc(Cl)cc3)o2)n1-c1ccccc1.
What is the InChIKey of (4-chlorophenyl)-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-yl]methanone?
The InChIKey is PMUFZQFGXVQWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S/c1-14-23-24-21(25(14)17-5-3-2-4-6-17)28-13-18-11-12-19(27-18)20(26)15-7-9-16(22)10-8-15/h2-12H,13H2,1H3.
What are the key properties of (4-chlorophenyl)-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-yl]methanone?
(4-chlorophenyl)-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-yl]methanone has a molecular weight of 409.90 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-yl]methanone is sourced from PubChem (CID 1267712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).