5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine

C20H22N6OS2 — CID 46658234

IUPAC5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
SMILESCCn1c(SCc2nc(N)c3c4c(sc3n2)CCCCC4)nnc1-c1ccco1
InChIInChI=1S/C20H22N6OS2/c1-2-26-18(13-8-6-10-27-13)24-25-20(26)28-11-15-22-17(21)16-12-7-4-3-5-9-14(12)29-19(16)23-15/h6,8,10H,2-5,7,9,11H2,1H3,(H2,21,22,23)
InChIKeyCWXNJPKZOBEJKR-UHFFFAOYSA-N
MW426.57 g/mol
LogP4.71
Rot. Bonds5

About 5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine

5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine (PubChem CID 46658234) has the molecular formula C20H22N6OS2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
PubChem CID46658234
Molecular FormulaC20H22N6OS2
Molecular Weight426.57 g/mol
Exact Mass426.13
IUPAC Name5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
SMILESCCn1c(SCc2nc(N)c3c4c(sc3n2)CCCCC4)nnc1-c1ccco1
InChIInChI=1S/C20H22N6OS2/c1-2-26-18(13-8-6-10-27-13)24-25-20(26)28-11-15-22-17(21)16-12-7-4-3-5-9-14(12)29-19(16)23-15/h6,8,10H,2-5,7,9,11H2,1H3,(H2,21,22,23)
InChIKeyCWXNJPKZOBEJKR-UHFFFAOYSA-N
XLogP4.71
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine with MolForge

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Launch Full Analysis

Related Compounds

5-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 24558047
5-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 46658670
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one
CID 27909880
2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 36792544
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 27924506
5-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 25463630
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 17454913
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 17457901
2-[[furan-2-ylmethyl(methyl)amino]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18124355
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 27914032
5-(1H-benzimidazol-2-ylsulfanylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 18231314
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 27924991

Frequently Asked Questions

What is the IUPAC name of 5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of 5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine (CID 46658234) is 5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for 5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for 5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine is CCn1c(SCc2nc(N)c3c4c(sc3n2)CCCCC4)nnc1-c1ccco1.
What is the InChIKey of 5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is CWXNJPKZOBEJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS2/c1-2-26-18(13-8-6-10-27-13)24-25-20(26)28-11-15-22-17(21)16-12-7-4-3-5-9-14(12)29-19(16)23-15/h6,8,10H,2-5,7,9,11H2,1H3,(H2,21,22,23).
What are the key properties of 5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 426.57 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 46658234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).