(2S,3aR,7aR)-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

C15H20N4OS — CID 124806411

IUPAC(2S,3aR,7aR)-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
SMILESCc1nc([C@@H]2C[C@H]3CCN(Cc4cccs4)C[C@@H]3O2)n[nH]1
InChIInChI=1S/C15H20N4OS/c1-10-16-15(18-17-10)13-7-11-4-5-19(9-14(11)20-13)8-12-3-2-6-21-12/h2-3,6,11,13-14H,4-5,7-9H2,1H3,(H,16,17,18)/t11-,13+,14+/m1/s1
InChIKeyBZAOJECUJMHIRD-XBFCOCLRSA-N
MW304.42 g/mol
LogP2.53
Rot. Bonds3

About (2S,3aR,7aR)-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

(2S,3aR,7aR)-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 (PubChem CID 124806411) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is (2S,3aR,7aR)-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.

Molecular Properties

Compound Name(2S,3aR,7aR)-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
PubChem CID124806411
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name(2S,3aR,7aR)-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
SMILESCc1nc([C@@H]2C[C@H]3CCN(Cc4cccs4)C[C@@H]3O2)n[nH]1
InChIInChI=1S/C15H20N4OS/c1-10-16-15(18-17-10)13-7-11-4-5-19(9-14(11)20-13)8-12-3-2-6-21-12/h2-3,6,11,13-14H,4-5,7-9H2,1H3,(H,16,17,18)/t11-,13+,14+/m1/s1
InChIKeyBZAOJECUJMHIRD-XBFCOCLRSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3aR,7aR)-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 with MolForge

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Related Compounds

(2S,3aR,7aR)-6-(cyclopropylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 124811775
(2S,3aS,7aS)-2-pyrimidin-4-yl-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369723
1-[(2S,3aR,7aR)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-phenylpropan-1-one
CID 124810934
(2S,3aR,7aR)-6-(6-methoxypyrimidin-4-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 125193619
(2S,3aS,7aS)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369792
(2S,3aS,7aS)-2-(2-methylpyrimidin-4-yl)-6-[(3-methylthiophen-2-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369771
[(2S,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(cyclopenten-1-yl)methanone
CID 97392726
[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 97369627
(2S,3aS,7aS)-N-cyclopentyl-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97380940
(2R,3aS,7aR)-N-pyridin-3-yl-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97388674
[(2R,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(5,6-dimethylpyrimidin-4-yl)methanone
CID 131690054
(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155847198

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-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?
The IUPAC name of (2S,3aR,7aR)-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 124806411) is (2S,3aR,7aR)-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.
What is the SMILES notation for (2S,3aR,7aR)-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?
The canonical SMILES for (2S,3aR,7aR)-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 is Cc1nc([C@@H]2C[C@H]3CCN(Cc4cccs4)C[C@@H]3O2)n[nH]1.
What is the InChIKey of (2S,3aR,7aR)-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?
The InChIKey is BZAOJECUJMHIRD-XBFCOCLRSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-10-16-15(18-17-10)13-7-11-4-5-19(9-14(11)20-13)8-12-3-2-6-21-12/h2-3,6,11,13-14H,4-5,7-9H2,1H3,(H,16,17,18)/t11-,13+,14+/m1/s1.
What are the key properties of (2S,3aR,7aR)-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?
(2S,3aR,7aR)-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 has a molecular weight of 304.42 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-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 is sourced from PubChem (CID 124806411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).