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

C18H24N4O2 — CID 155864288

IUPAC(2S,3aS,6aS)-2-(3-methyl-1H-1,2,4-triazol-5-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1n[nH]c([C@@H]2C[C@H]3CN(CCOCc4ccccc4)C[C@H]3O2)n1
InChIInChI=1S/C18H24N4O2/c1-13-19-18(21-20-13)16-9-15-10-22(11-17(15)24-16)7-8-23-12-14-5-3-2-4-6-14/h2-6,15-17H,7-12H2,1H3,(H,19,20,21)/t15-,16-,17+/m0/s1
InChIKeyYCQHLUWEIIWDAA-YESZJQIVSA-N
MW328.42 g/mol
LogP2.09
Rot. Bonds6

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

(2S,3aS,6aS)-2-(3-methyl-1H-1,2,4-triazol-5-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (PubChem CID 155864288) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (2S,3aS,6aS)-2-(3-methyl-1H-1,2,4-triazol-5-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.

Molecular Properties

Compound Name(2S,3aS,6aS)-2-(3-methyl-1H-1,2,4-triazol-5-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
PubChem CID155864288
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(2S,3aS,6aS)-2-(3-methyl-1H-1,2,4-triazol-5-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
SMILESCc1n[nH]c([C@@H]2C[C@H]3CN(CCOCc4ccccc4)C[C@H]3O2)n1
InChIInChI=1S/C18H24N4O2/c1-13-19-18(21-20-13)16-9-15-10-22(11-17(15)24-16)7-8-23-12-14-5-3-2-4-6-14/h2-6,15-17H,7-12H2,1H3,(H,19,20,21)/t15-,16-,17+/m0/s1
InChIKeyYCQHLUWEIIWDAA-YESZJQIVSA-N
XLogP2.09
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3aS,6aS)-2-(3-methyl-1H-1,2,4-triazol-5-yl)-5-(2-phenylmethoxyethyl)-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)-2-(3-methyl-1H-1,2,4-triazol-5-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The IUPAC name of (2S,3aS,6aS)-2-(3-methyl-1H-1,2,4-triazol-5-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole (CID 155864288) is (2S,3aS,6aS)-2-(3-methyl-1H-1,2,4-triazol-5-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole.
What is the SMILES notation for (2S,3aS,6aS)-2-(3-methyl-1H-1,2,4-triazol-5-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The canonical SMILES for (2S,3aS,6aS)-2-(3-methyl-1H-1,2,4-triazol-5-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is Cc1n[nH]c([C@@H]2C[C@H]3CN(CCOCc4ccccc4)C[C@H]3O2)n1.
What is the InChIKey of (2S,3aS,6aS)-2-(3-methyl-1H-1,2,4-triazol-5-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
The InChIKey is YCQHLUWEIIWDAA-YESZJQIVSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-13-19-18(21-20-13)16-9-15-10-22(11-17(15)24-16)7-8-23-12-14-5-3-2-4-6-14/h2-6,15-17H,7-12H2,1H3,(H,19,20,21)/t15-,16-,17+/m0/s1.
What are the key properties of (2S,3aS,6aS)-2-(3-methyl-1H-1,2,4-triazol-5-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole?
(2S,3aS,6aS)-2-(3-methyl-1H-1,2,4-triazol-5-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole has a molecular weight of 328.42 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-2-(3-methyl-1H-1,2,4-triazol-5-yl)-5-(2-phenylmethoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole is sourced from PubChem (CID 155864288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).