(2S,3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

C15H20N4OS — CID 125193695

IUPAC(2S,3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1nc([C@@H]2C[C@@H]3CN(Cc4ccc(C)s4)C[C@@H]3O2)n[nH]1
InChIInChI=1S/C15H20N4OS/c1-9-3-4-12(21-9)7-19-6-11-5-13(20-14(11)8-19)15-16-10(2)17-18-15/h3-4,11,13-14H,5-8H2,1-2H3,(H,16,17,18)/t11-,13+,14+/m1/s1
InChIKeyHGHUJQGZTJVLEE-XBFCOCLRSA-N
MW304.42 g/mol
LogP2.45
Rot. Bonds3

About (2S,3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

(2S,3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (PubChem CID 125193695) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is (2S,3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.

Molecular Properties

Compound Name(2S,3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
PubChem CID125193695
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name(2S,3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1nc([C@@H]2C[C@@H]3CN(Cc4ccc(C)s4)C[C@@H]3O2)n[nH]1
InChIInChI=1S/C15H20N4OS/c1-9-3-4-12(21-9)7-19-6-11-5-13(20-14(11)8-19)15-16-10(2)17-18-15/h3-4,11,13-14H,5-8H2,1-2H3,(H,16,17,18)/t11-,13+,14+/m1/s1
InChIKeyHGHUJQGZTJVLEE-XBFCOCLRSA-N
XLogP2.45
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole with MolForge

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Related Compounds

[(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylthiophen-2-yl)methanone
CID 97369306
(2S,3aS,6aS)-5-[(3-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155827390
(2S,3aR,6aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 125193534
(2S,3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 125196150
[(2S,3aR,6aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylthiophen-2-yl)methanone
CID 134690211
3-thiophen-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1H-1,2,4-triazole
CID 65155344
[5-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine
CID 80006952
5-(5-methyloxolan-2-yl)-3-thiophen-2-yl-1H-1,2,4-triazole
CID 81329967
5-(3-methyloxolan-2-yl)-3-thiophen-2-yl-1H-1,2,4-triazole
CID 81574765
(2S,3aS,6aS)-5-[(3-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97369309
(E)-1-[(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 97369317
(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369606

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The IUPAC name of (2S,3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (CID 125193695) is (2S,3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.
What is the SMILES notation for (2S,3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The canonical SMILES for (2S,3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is Cc1nc([C@@H]2C[C@@H]3CN(Cc4ccc(C)s4)C[C@@H]3O2)n[nH]1.
What is the InChIKey of (2S,3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The InChIKey is HGHUJQGZTJVLEE-XBFCOCLRSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-9-3-4-12(21-9)7-19-6-11-5-13(20-14(11)8-19)15-16-10(2)17-18-15/h3-4,11,13-14H,5-8H2,1-2H3,(H,16,17,18)/t11-,13+,14+/m1/s1.
What are the key properties of (2S,3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
(2S,3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole has a molecular weight of 304.42 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is sourced from PubChem (CID 125193695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).