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

C17H22N4O — CID 97369301

IUPAC(2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1ccc(CN2C[C@@H]3C[C@@H](c4n[nH]c(C)n4)O[C@@H]3C2)cc1
InChIInChI=1S/C17H22N4O/c1-11-3-5-13(6-4-11)8-21-9-14-7-15(22-16(14)10-21)17-18-12(2)19-20-17/h3-6,14-16H,7-10H2,1-2H3,(H,18,19,20)/t14-,15-,16+/m0/s1
InChIKeyCBISIMXLTWJMNE-HRCADAONSA-N
MW298.39 g/mol
LogP2.38
Rot. Bonds3

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

(2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (PubChem CID 97369301) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is (2S,3aS,6aS)-5-[(4-methylphenyl)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,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
PubChem CID97369301
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1ccc(CN2C[C@@H]3C[C@@H](c4n[nH]c(C)n4)O[C@@H]3C2)cc1
InChIInChI=1S/C17H22N4O/c1-11-3-5-13(6-4-11)8-21-9-14-7-15(22-16(14)10-21)17-18-12(2)19-20-17/h3-6,14-16H,7-10H2,1-2H3,(H,18,19,20)/t14-,15-,16+/m0/s1
InChIKeyCBISIMXLTWJMNE-HRCADAONSA-N
XLogP2.38
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aS,6aS)-5-[(4-methylphenyl)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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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-5-[(4-methylphenyl)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,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (CID 97369301) is (2S,3aS,6aS)-5-[(4-methylphenyl)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,3aS,6aS)-5-[(4-methylphenyl)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,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is Cc1ccc(CN2C[C@@H]3C[C@@H](c4n[nH]c(C)n4)O[C@@H]3C2)cc1.
What is the InChIKey of (2S,3aS,6aS)-5-[(4-methylphenyl)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 CBISIMXLTWJMNE-HRCADAONSA-N. The full InChI is InChI=1S/C17H22N4O/c1-11-3-5-13(6-4-11)8-21-9-14-7-15(22-16(14)10-21)17-18-12(2)19-20-17/h3-6,14-16H,7-10H2,1-2H3,(H,18,19,20)/t14-,15-,16+/m0/s1.
What are the key properties of (2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
(2S,3aS,6aS)-5-[(4-methylphenyl)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 298.39 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-5-[(4-methylphenyl)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 97369301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).