3-cyclopropyl-5-[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole

C17H21FN4O — CID 128979591

IUPAC3-cyclopropyl-5-[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H21FN4O/c1-23-14-8-15(17-19-16(20-21-17)12-4-5-12)22(10-14)9-11-2-6-13(18)7-3-11/h2-3,6-7,12,14-15H,4-5,8-10H2,1H3,(H,19,20,21)/t14-,15+/m1/s1
InChIKeySJGKEPKKRMVWJZ-CABCVRRESA-N
MW316.38 g/mol
LogP2.78
Rot. Bonds5

About 3-cyclopropyl-5-[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole

3-cyclopropyl-5-[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole (PubChem CID 128979591) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-cyclopropyl-5-[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
PubChem CID128979591
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name3-cyclopropyl-5-[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H21FN4O/c1-23-14-8-15(17-19-16(20-21-17)12-4-5-12)22(10-14)9-11-2-6-13(18)7-3-11/h2-3,6-7,12,14-15H,4-5,8-10H2,1H3,(H,19,20,21)/t14-,15+/m1/s1
InChIKeySJGKEPKKRMVWJZ-CABCVRRESA-N
XLogP2.78
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole (CID 128979591) is 3-cyclopropyl-5-[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole is CO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(Cc2ccc(F)cc2)C1.
What is the InChIKey of 3-cyclopropyl-5-[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole?
The InChIKey is SJGKEPKKRMVWJZ-CABCVRRESA-N. The full InChI is InChI=1S/C17H21FN4O/c1-23-14-8-15(17-19-16(20-21-17)12-4-5-12)22(10-14)9-11-2-6-13(18)7-3-11/h2-3,6-7,12,14-15H,4-5,8-10H2,1H3,(H,19,20,21)/t14-,15+/m1/s1.
What are the key properties of 3-cyclopropyl-5-[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole?
3-cyclopropyl-5-[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole has a molecular weight of 316.38 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 128979591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).