(1S,3aS,7aS)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine

C16H22N4OS — CID 124809009

IUPAC(1S,3aS,7aS)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
SMILESCc1nc(C[C@@H]2OC[C@@H]3CN(Cc4ccsc4)CC[C@@H]32)n[nH]1
InChIInChI=1S/C16H22N4OS/c1-11-17-16(19-18-11)6-15-14-2-4-20(8-13(14)9-21-15)7-12-3-5-22-10-12/h3,5,10,13-15H,2,4,6-9H2,1H3,(H,17,18,19)/t13-,14-,15-/m0/s1
InChIKeyKASSJAJFEYEKFY-KKUMJFAQSA-N
MW318.45 g/mol
LogP2.25
Rot. Bonds4

About (1S,3aS,7aS)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine

(1S,3aS,7aS)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine (PubChem CID 124809009) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is (1S,3aS,7aS)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine.

Molecular Properties

Compound Name(1S,3aS,7aS)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
PubChem CID124809009
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name(1S,3aS,7aS)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
SMILESCc1nc(C[C@@H]2OC[C@@H]3CN(Cc4ccsc4)CC[C@@H]32)n[nH]1
InChIInChI=1S/C16H22N4OS/c1-11-17-16(19-18-11)6-15-14-2-4-20(8-13(14)9-21-15)7-12-3-5-22-10-12/h3,5,10,13-15H,2,4,6-9H2,1H3,(H,17,18,19)/t13-,14-,15-/m0/s1
InChIKeyKASSJAJFEYEKFY-KKUMJFAQSA-N
XLogP2.25
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,3aS,7aS)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine with MolForge

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Related Compounds

(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155850364
1-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)methanamine
CID 91828570
(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
(2R,3aS,7aS)-6-[(5-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369611
[(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]-thiophen-3-ylmethanone
CID 97369618
(2R,3aS,7aS)-6-[(3-methylthiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369634
(1R,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97474824
1-[(1R,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-3-ylethanone
CID 97474839
(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97474914
(1S,3aR,7aR)-5-[(3-methylthiophen-2-yl)methyl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97475506
(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97475910
1-[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-3-ylethanone
CID 97476220

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,7aS)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The IUPAC name of (1S,3aS,7aS)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine (CID 124809009) is (1S,3aS,7aS)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine.
What is the SMILES notation for (1S,3aS,7aS)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The canonical SMILES for (1S,3aS,7aS)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine is Cc1nc(C[C@@H]2OC[C@@H]3CN(Cc4ccsc4)CC[C@@H]32)n[nH]1.
What is the InChIKey of (1S,3aS,7aS)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The InChIKey is KASSJAJFEYEKFY-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-11-17-16(19-18-11)6-15-14-2-4-20(8-13(14)9-21-15)7-12-3-5-22-10-12/h3,5,10,13-15H,2,4,6-9H2,1H3,(H,17,18,19)/t13-,14-,15-/m0/s1.
What are the key properties of (1S,3aS,7aS)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
(1S,3aS,7aS)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine has a molecular weight of 318.45 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,7aS)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine is sourced from PubChem (CID 124809009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).