(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

C14H18N4OS — CID 125193534

IUPAC(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
SMILESCc1nc([C@@H]2C[C@@H]3CN(Cc4cccs4)C[C@@H]3O2)n[nH]1
InChIInChI=1S/C14H18N4OS/c1-9-15-14(17-16-9)12-5-10-6-18(8-13(10)19-12)7-11-3-2-4-20-11/h2-4,10,12-13H,5-8H2,1H3,(H,15,16,17)/t10-,12+,13+/m1/s1
InChIKeyFMFQLSUUVNYQOK-WXHSDQCUSA-N
MW290.39 g/mol
LogP2.14
Rot. Bonds3

About (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

(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 (PubChem CID 125193534) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125193534
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name(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
SMILESCc1nc([C@@H]2C[C@@H]3CN(Cc4cccs4)C[C@@H]3O2)n[nH]1
InChIInChI=1S/C14H18N4OS/c1-9-15-14(17-16-9)12-5-10-6-18(8-13(10)19-12)7-11-3-2-4-20-11/h2-4,10,12-13H,5-8H2,1H3,(H,15,16,17)/t10-,12+,13+/m1/s1
InChIKeyFMFQLSUUVNYQOK-WXHSDQCUSA-N
XLogP2.14
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 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)-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
(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
5-(oxolan-2-yl)-3-thiophen-2-yl-1H-1,2,4-triazole
CID 62733388
3-thiophen-2-yl-5-(2,4,5-trimethyloxolan-3-yl)-1H-1,2,4-triazole
CID 65155344
N-ethyl-4-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)oxolan-3-amine
CID 66247671
N-propyl-4-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)oxolan-3-amine
CID 66253142
N-methyl-4-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)oxolan-3-amine
CID 66265163
5-(2-methyloxolan-3-yl)-3-thiophen-2-yl-1H-1,2,4-triazole
CID 79760274
[5-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine
CID 80006952

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc([C@@H]2C[C@@H]3CN(Cc4cccs4)C[C@@H]3O2)n[nH]1.
What is the InChIKey of (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?
The InChIKey is FMFQLSUUVNYQOK-WXHSDQCUSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-9-15-14(17-16-9)12-5-10-6-18(8-13(10)19-12)7-11-3-2-4-20-11/h2-4,10,12-13H,5-8H2,1H3,(H,15,16,17)/t10-,12+,13+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 290.39 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125193534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).