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

C17H22N4O — CID 155838665

IUPAC(2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1ccc(CN2C[C@@H]3C[C@@H](c4nc(C)n[nH]4)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-(3-methyl-1H-1,2,4-triazol-5-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole

(2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (PubChem CID 155838665) 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-(3-methyl-1H-1,2,4-triazol-5-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.

Molecular Properties

Compound Name(2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
PubChem CID155838665
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1ccc(CN2C[C@@H]3C[C@@H](c4nc(C)n[nH]4)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-(3-methyl-1H-1,2,4-triazol-5-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole with MolForge

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Related Compounds

(2S,3aS,6aS)-5-(3-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 97411881
3-cyclopropyl-5-[(2S,4R)-1-[(3,5-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128979514
3-cyclopropyl-5-[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128979591
3-[(2S,4R)-1-[(2,3-difluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
CID 128980003
2-fluoro-4-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128982676
4-[[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 128982750
4-(2,4-difluorophenyl)-N-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]butan-2-amine
CID 132309103
(E)-3-(2,4-difluorophenyl)-N-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]prop-2-en-1-amine
CID 132371852
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[(2S,3S)-3-(1H-1,2,4-triazol-5-yl)oxolan-2-yl]methanamine
CID 132403046
5-[(2S,3S)-3-(methoxymethyl)oxolan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
CID 137929309
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[(2S,3S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)oxolan-3-yl]methyl]urea
CID 138010769
3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 154756837

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The IUPAC name of (2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (CID 155838665) is (2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(3-methyl-1H-1,2,4-triazol-5-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-(3-methyl-1H-1,2,4-triazol-5-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The canonical SMILES for (2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is Cc1ccc(CN2C[C@@H]3C[C@@H](c4nc(C)n[nH]4)O[C@@H]3C2)cc1.
What is the InChIKey of (2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(3-methyl-1H-1,2,4-triazol-5-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-(3-methyl-1H-1,2,4-triazol-5-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
(2S,3aS,6aS)-5-[(4-methylphenyl)methyl]-2-(3-methyl-1H-1,2,4-triazol-5-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-(3-methyl-1H-1,2,4-triazol-5-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is sourced from PubChem (CID 155838665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).