2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone

C21H20N4O2S — CID 1300352

IUPAC2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
SMILESCn1c(SCC(=O)n2c3c(c4ccccc42)CCCC3)nnc1-c1ccco1
InChIInChI=1S/C21H20N4O2S/c1-24-20(18-11-6-12-27-18)22-23-21(24)28-13-19(26)25-16-9-4-2-7-14(16)15-8-3-5-10-17(15)25/h2,4,6-7,9,11-12H,3,5,8,10,13H2,1H3
InChIKeyVGGMIZQVTWIWTG-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.34
Rot. Bonds4

About 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone

2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone (PubChem CID 1300352) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
PubChem CID1300352
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
SMILESCn1c(SCC(=O)n2c3c(c4ccccc42)CCCC3)nnc1-c1ccco1
InChIInChI=1S/C21H20N4O2S/c1-24-20(18-11-6-12-27-18)22-23-21(24)28-13-19(26)25-16-9-4-2-7-14(16)15-8-3-5-10-17(15)25/h2,4,6-7,9,11-12H,3,5,8,10,13H2,1H3
InChIKeyVGGMIZQVTWIWTG-UHFFFAOYSA-N
XLogP4.34
TPSA65.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The IUPAC name of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone (CID 1300352) is 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone is Cn1c(SCC(=O)n2c3c(c4ccccc42)CCCC3)nnc1-c1ccco1.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The InChIKey is VGGMIZQVTWIWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-24-20(18-11-6-12-27-18)22-23-21(24)28-13-19(26)25-16-9-4-2-7-14(16)15-8-3-5-10-17(15)25/h2,4,6-7,9,11-12H,3,5,8,10,13H2,1H3.
What are the key properties of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone has a molecular weight of 392.48 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone is sourced from PubChem (CID 1300352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).