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

C19H17N5O2S2 — CID 133427274

IUPAC5-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole
SMILESCOc1ccc(-c2nnc(Sc3nc(C)ns3)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H17N5O2S2/c1-12-20-19(28-23-12)27-18-22-21-17(13-4-8-15(25-2)9-5-13)24(18)14-6-10-16(26-3)11-7-14/h4-11H,1-3H3
InChIKeyUCDSTJJYMUUZAQ-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.26
Rot. Bonds6

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

5-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole (PubChem CID 133427274) has the molecular formula C19H17N5O2S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 5-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole
PubChem CID133427274
Molecular FormulaC19H17N5O2S2
Molecular Weight411.51 g/mol
Exact Mass411.08
IUPAC Name5-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole
SMILESCOc1ccc(-c2nnc(Sc3nc(C)ns3)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H17N5O2S2/c1-12-20-19(28-23-12)27-18-22-21-17(13-4-8-15(25-2)9-5-13)24(18)14-6-10-16(26-3)11-7-14/h4-11H,1-3H3
InChIKeyUCDSTJJYMUUZAQ-UHFFFAOYSA-N
XLogP4.26
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole with MolForge

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Related Compounds

5-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole
CID 133427481
5-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole
CID 133427270
4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 7813991
5-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole
CID 133443960
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 4679841
5-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole
CID 133426877
1-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7863030
5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methyl-1,2,4-thiadiazole
CID 133426986
4-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 4539172
4-(4-methoxyphenyl)-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2193973
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
CID 102231682
3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazole
CID 1142987

Frequently Asked Questions

What is the IUPAC name of 5-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole (CID 133427274) is 5-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole is COc1ccc(-c2nnc(Sc3nc(C)ns3)n2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 5-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole?
The InChIKey is UCDSTJJYMUUZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S2/c1-12-20-19(28-23-12)27-18-22-21-17(13-4-8-15(25-2)9-5-13)24(18)14-6-10-16(26-3)11-7-14/h4-11H,1-3H3.
What are the key properties of 5-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole?
5-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole has a molecular weight of 411.51 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 133427274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).