5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2H-tetrazole

C17H17N7O3S — CID 135340355

IUPAC5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2H-tetrazole
SMILESCOc1cccc(OC)c1-n1c(SCc2nn[nH]n2)nnc1-c1ccc(C)o1
InChIInChI=1S/C17H17N7O3S/c1-10-7-8-13(27-10)16-20-21-17(28-9-14-18-22-23-19-14)24(16)15-11(25-2)5-4-6-12(15)26-3/h4-8H,9H2,1-3H3,(H,18,19,22,23)
InChIKeyNWLCMOVHKMDBSC-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.66
Rot. Bonds7

About 5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2H-tetrazole

5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2H-tetrazole (PubChem CID 135340355) has the molecular formula C17H17N7O3S and a molecular weight of 399.44 g/mol. Its IUPAC name is 5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2H-tetrazole
PubChem CID135340355
Molecular FormulaC17H17N7O3S
Molecular Weight399.44 g/mol
Exact Mass399.11
IUPAC Name5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2H-tetrazole
SMILESCOc1cccc(OC)c1-n1c(SCc2nn[nH]n2)nnc1-c1ccc(C)o1
InChIInChI=1S/C17H17N7O3S/c1-10-7-8-13(27-10)16-20-21-17(28-9-14-18-22-23-19-14)24(16)15-11(25-2)5-4-6-12(15)26-3/h4-8H,9H2,1-3H3,(H,18,19,22,23)
InChIKeyNWLCMOVHKMDBSC-UHFFFAOYSA-N
XLogP2.66
TPSA116.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2H-tetrazole with MolForge

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Related Compounds

Ethyl 2-(5-(2-furyl)-4-phenyl-1,2,4-triazol-3-ylthio)acetate
CID 736528
2-((4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)-N-(2-methoxyphenyl)acetamide
CID 663014
2-[5-Furan-2-yl-4-(2-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-methyl-acetamide
CID 644902
2-[4-(2-Ethoxy-phenyl)-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 651012
N-(2-ethoxyphenyl)-2-{[5-(furan-2-yl)-4-(furan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 663339
2-[4-(4-Ethoxy-phenyl)-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 856916
2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1457274
1-[[5-(Furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2815948
US10736883, Example 164.0
CID 134543483
2-{[4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(2,4-dimethoxyphenyl)acetamide
CID 3768743
2-(5-Furan-2-yl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N,N-dimethyl-acetamide
CID 1155134
2-[4-(2-Ethoxy-phenyl)-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-methyl-acetamide
CID 647270

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2H-tetrazole?
The IUPAC name of 5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2H-tetrazole (CID 135340355) is 5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2H-tetrazole.
What is the SMILES notation for 5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2H-tetrazole?
The canonical SMILES for 5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2H-tetrazole is COc1cccc(OC)c1-n1c(SCc2nn[nH]n2)nnc1-c1ccc(C)o1.
What is the InChIKey of 5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2H-tetrazole?
The InChIKey is NWLCMOVHKMDBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O3S/c1-10-7-8-13(27-10)16-20-21-17(28-9-14-18-22-23-19-14)24(16)15-11(25-2)5-4-6-12(15)26-3/h4-8H,9H2,1-3H3,(H,18,19,22,23).
What are the key properties of 5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2H-tetrazole?
5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2H-tetrazole has a molecular weight of 399.44 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2H-tetrazole is sourced from PubChem (CID 135340355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).