3-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole

C14H17FN4O2S — CID 87052021

IUPAC3-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(C2CCCN2S(=O)(=O)Cc2cccc(F)c2)n[nH]1
InChIInChI=1S/C14H17FN4O2S/c1-10-16-14(18-17-10)13-6-3-7-19(13)22(20,21)9-11-4-2-5-12(15)8-11/h2,4-5,8,13H,3,6-7,9H2,1H3,(H,16,17,18)
InChIKeyVHHABRMBZPAKFI-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.92
Rot. Bonds4

About 3-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole

3-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole (PubChem CID 87052021) has the molecular formula C14H17FN4O2S and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
PubChem CID87052021
Molecular FormulaC14H17FN4O2S
Molecular Weight324.38 g/mol
Exact Mass324.11
IUPAC Name3-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(C2CCCN2S(=O)(=O)Cc2cccc(F)c2)n[nH]1
InChIInChI=1S/C14H17FN4O2S/c1-10-16-14(18-17-10)13-6-3-7-19(13)22(20,21)9-11-4-2-5-12(15)8-11/h2,4-5,8,13H,3,6-7,9H2,1H3,(H,16,17,18)
InChIKeyVHHABRMBZPAKFI-UHFFFAOYSA-N
XLogP1.92
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole (CID 87052021) is 3-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole is Cc1nc(C2CCCN2S(=O)(=O)Cc2cccc(F)c2)n[nH]1.
What is the InChIKey of 3-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is VHHABRMBZPAKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2S/c1-10-16-14(18-17-10)13-6-3-7-19(13)22(20,21)9-11-4-2-5-12(15)8-11/h2,4-5,8,13H,3,6-7,9H2,1H3,(H,16,17,18).
What are the key properties of 3-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
3-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 324.38 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 87052021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).