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

C17H15N5O2S2 — CID 133427270

IUPAC5-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole
SMILESCOc1ccc(-c2nnc(Sc3nc(C)ns3)n2Cc2ccco2)cc1
InChIInChI=1S/C17H15N5O2S2/c1-11-18-17(26-21-11)25-16-20-19-15(12-5-7-13(23-2)8-6-12)22(16)10-14-4-3-9-24-14/h3-9H,10H2,1-2H3
InChIKeyPBWQAHFMYXKEPI-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.91
Rot. Bonds6

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

5-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole (PubChem CID 133427270) has the molecular formula C17H15N5O2S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 5-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole
PubChem CID133427270
Molecular FormulaC17H15N5O2S2
Molecular Weight385.47 g/mol
Exact Mass385.07
IUPAC Name5-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole
SMILESCOc1ccc(-c2nnc(Sc3nc(C)ns3)n2Cc2ccco2)cc1
InChIInChI=1S/C17H15N5O2S2/c1-11-18-17(26-21-11)25-16-20-19-15(12-5-7-13(23-2)8-6-12)22(16)10-14-4-3-9-24-14/h3-9H,10H2,1-2H3
InChIKeyPBWQAHFMYXKEPI-UHFFFAOYSA-N
XLogP3.91
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-ethyl-5-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole
CID 133444077
4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazole
CID 78763439
5-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole
CID 133427274
N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 78763470
4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 3659872
5-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 78825971
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
1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3492736
2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetamide
CID 112842683
2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 2047427
N-[1-(4-chlorophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782669
N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112810848

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole (CID 133427270) is 5-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole is COc1ccc(-c2nnc(Sc3nc(C)ns3)n2Cc2ccco2)cc1.
What is the InChIKey of 5-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole?
The InChIKey is PBWQAHFMYXKEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S2/c1-11-18-17(26-21-11)25-16-20-19-15(12-5-7-13(23-2)8-6-12)22(16)10-14-4-3-9-24-14/h3-9H,10H2,1-2H3.
What are the key properties of 5-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole?
5-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole has a molecular weight of 385.47 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 133427270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).