2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole

C17H23N5OS — CID 24869479

IUPAC2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole
SMILESC=CCn1c(SCC2NC3CCCCC3N2)nnc1-c1ccco1
InChIInChI=1S/C17H23N5OS/c1-2-9-22-16(14-8-5-10-23-14)20-21-17(22)24-11-15-18-12-6-3-4-7-13(12)19-15/h2,5,8,10,12-13,15,18-19H,1,3-4,6-7,9,11H2
InChIKeyGWAIPWBWONPYOT-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.65
Rot. Bonds6

About 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole

2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole (PubChem CID 24869479) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole
PubChem CID24869479
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole
SMILESC=CCn1c(SCC2NC3CCCCC3N2)nnc1-c1ccco1
InChIInChI=1S/C17H23N5OS/c1-2-9-22-16(14-8-5-10-23-14)20-21-17(22)24-11-15-18-12-6-3-4-7-13(12)19-15/h2,5,8,10,12-13,15,18-19H,1,3-4,6-7,9,11H2
InChIKeyGWAIPWBWONPYOT-UHFFFAOYSA-N
XLogP2.65
TPSA67.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole with MolForge

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Related Compounds

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methyl 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
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N-[cyclopropyl(phenyl)methyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55541208
N-(2,3-dihydro-1H-inden-5-yl)-3-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55482562
6-amino-1-cyclopropyl-5-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 30908809
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-iodophenyl)acetamide
CID 36749077
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 2993367
4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
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2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
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2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 38842040
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CID 3157675

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole?
The IUPAC name of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole (CID 24869479) is 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole is C=CCn1c(SCC2NC3CCCCC3N2)nnc1-c1ccco1.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole?
The InChIKey is GWAIPWBWONPYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-2-9-22-16(14-8-5-10-23-14)20-21-17(22)24-11-15-18-12-6-3-4-7-13(12)19-15/h2,5,8,10,12-13,15,18-19H,1,3-4,6-7,9,11H2.
What are the key properties of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole?
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole has a molecular weight of 345.47 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole is sourced from PubChem (CID 24869479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).