(3R,5S)-5-[2-tert-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol

C14H20N4O2 — CID 131896880

IUPAC(3R,5S)-5-[2-tert-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol
SMILESCC(C)(C)n1nc(-c2ccco2)nc1[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C14H20N4O2/c1-14(2,3)18-13(10-7-9(19)8-15-10)16-12(17-18)11-5-4-6-20-11/h4-6,9-10,15,19H,7-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyLRIGIFBXOXVZJV-ZJUUUORDSA-N
MW276.34 g/mol
LogP1.69
Rot. Bonds2

About (3R,5S)-5-[2-tert-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol

(3R,5S)-5-[2-tert-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol (PubChem CID 131896880) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is (3R,5S)-5-[2-tert-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[2-tert-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol
PubChem CID131896880
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name(3R,5S)-5-[2-tert-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol
SMILESCC(C)(C)n1nc(-c2ccco2)nc1[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C14H20N4O2/c1-14(2,3)18-13(10-7-9(19)8-15-10)16-12(17-18)11-5-4-6-20-11/h4-6,9-10,15,19H,7-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyLRIGIFBXOXVZJV-ZJUUUORDSA-N
XLogP1.69
TPSA76.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[2-tert-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-[2-tert-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol (CID 131896880) is (3R,5S)-5-[2-tert-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-[2-tert-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-[2-tert-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol is CC(C)(C)n1nc(-c2ccco2)nc1[C@@H]1C[C@@H](O)CN1.
What is the InChIKey of (3R,5S)-5-[2-tert-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
The InChIKey is LRIGIFBXOXVZJV-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-14(2,3)18-13(10-7-9(19)8-15-10)16-12(17-18)11-5-4-6-20-11/h4-6,9-10,15,19H,7-8H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of (3R,5S)-5-[2-tert-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
(3R,5S)-5-[2-tert-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol has a molecular weight of 276.34 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[2-tert-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol is sourced from PubChem (CID 131896880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).