3-[(4-fluorophenyl)methyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-4-(thiophen-3-ylmethyl)-1,2,4-triazole

C19H21FN4OS — CID 139016164

IUPAC3-[(4-fluorophenyl)methyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-4-(thiophen-3-ylmethyl)-1,2,4-triazole
SMILESCO[C@@H]1CCN(c2nnc(Cc3ccc(F)cc3)n2Cc2ccsc2)C1
InChIInChI=1S/C19H21FN4OS/c1-25-17-6-8-23(12-17)19-22-21-18(10-14-2-4-16(20)5-3-14)24(19)11-15-7-9-26-13-15/h2-5,7,9,13,17H,6,8,10-12H2,1H3/t17-/m1/s1
InChIKeyAHMYKKHVHMLMTP-QGZVFWFLSA-N
MW372.47 g/mol
LogP3.34
Rot. Bonds6

About 3-[(4-fluorophenyl)methyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-4-(thiophen-3-ylmethyl)-1,2,4-triazole

3-[(4-fluorophenyl)methyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-4-(thiophen-3-ylmethyl)-1,2,4-triazole (PubChem CID 139016164) has the molecular formula C19H21FN4OS and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-4-(thiophen-3-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-4-(thiophen-3-ylmethyl)-1,2,4-triazole
PubChem CID139016164
Molecular FormulaC19H21FN4OS
Molecular Weight372.47 g/mol
Exact Mass372.14
IUPAC Name3-[(4-fluorophenyl)methyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-4-(thiophen-3-ylmethyl)-1,2,4-triazole
SMILESCO[C@@H]1CCN(c2nnc(Cc3ccc(F)cc3)n2Cc2ccsc2)C1
InChIInChI=1S/C19H21FN4OS/c1-25-17-6-8-23(12-17)19-22-21-18(10-14-2-4-16(20)5-3-14)24(19)11-15-7-9-26-13-15/h2-5,7,9,13,17H,6,8,10-12H2,1H3/t17-/m1/s1
InChIKeyAHMYKKHVHMLMTP-QGZVFWFLSA-N
XLogP3.34
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-4-(thiophen-3-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-4-(thiophen-3-ylmethyl)-1,2,4-triazole (CID 139016164) is 3-[(4-fluorophenyl)methyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-4-(thiophen-3-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-4-(thiophen-3-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-4-(thiophen-3-ylmethyl)-1,2,4-triazole is CO[C@@H]1CCN(c2nnc(Cc3ccc(F)cc3)n2Cc2ccsc2)C1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-4-(thiophen-3-ylmethyl)-1,2,4-triazole?
The InChIKey is AHMYKKHVHMLMTP-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21FN4OS/c1-25-17-6-8-23(12-17)19-22-21-18(10-14-2-4-16(20)5-3-14)24(19)11-15-7-9-26-13-15/h2-5,7,9,13,17H,6,8,10-12H2,1H3/t17-/m1/s1.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-4-(thiophen-3-ylmethyl)-1,2,4-triazole?
3-[(4-fluorophenyl)methyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-4-(thiophen-3-ylmethyl)-1,2,4-triazole has a molecular weight of 372.47 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-[(3R)-3-methoxypyrrolidin-1-yl]-4-(thiophen-3-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 139016164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).