5-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole

C18H16ClN5OS2 — CID 133443938

IUPAC5-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole
SMILESCC(C)c1nsc(Sc2nnc(-c3cccc(Cl)c3)n2Cc2ccco2)n1
InChIInChI=1S/C18H16ClN5OS2/c1-11(2)15-20-18(27-23-15)26-17-22-21-16(12-5-3-6-13(19)9-12)24(17)10-14-7-4-8-25-14/h3-9,11H,10H2,1-2H3
InChIKeyJEIUHYPIIROCPA-UHFFFAOYSA-N
MW417.95 g/mol
LogP5.37
Rot. Bonds6

About 5-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole

5-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole (PubChem CID 133443938) has the molecular formula C18H16ClN5OS2 and a molecular weight of 417.95 g/mol. Its IUPAC name is 5-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole
PubChem CID133443938
Molecular FormulaC18H16ClN5OS2
Molecular Weight417.95 g/mol
Exact Mass417.05
IUPAC Name5-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole
SMILESCC(C)c1nsc(Sc2nnc(-c3cccc(Cl)c3)n2Cc2ccco2)n1
InChIInChI=1S/C18H16ClN5OS2/c1-11(2)15-20-18(27-23-15)26-17-22-21-16(12-5-3-6-13(19)9-12)24(17)10-14-7-4-8-25-14/h3-9,11H,10H2,1-2H3
InChIKeyJEIUHYPIIROCPA-UHFFFAOYSA-N
XLogP5.37
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.95
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole
CID 133427270
3-ethyl-5-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole
CID 133444077
2-(3-chlorophenyl)-5-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole
CID 133427658
5-(3-chlorophenyl)-3-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 67070584
3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-methylsulfanyl-1,2,4-triazole
CID 7989436
(2R)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7549290
6-[1-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 42893606
(2R)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2531863
3-[(4-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazole
CID 7989371
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2047315
3-[(2-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole
CID 7823573
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 41155172

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole?
The IUPAC name of 5-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole (CID 133443938) is 5-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole?
The canonical SMILES for 5-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole is CC(C)c1nsc(Sc2nnc(-c3cccc(Cl)c3)n2Cc2ccco2)n1.
What is the InChIKey of 5-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole?
The InChIKey is JEIUHYPIIROCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5OS2/c1-11(2)15-20-18(27-23-15)26-17-22-21-16(12-5-3-6-13(19)9-12)24(17)10-14-7-4-8-25-14/h3-9,11H,10H2,1-2H3.
What are the key properties of 5-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole?
5-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole has a molecular weight of 417.95 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole is sourced from PubChem (CID 133443938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).