[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone

C17H16N4OS — CID 86264897

IUPAC[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C17H16N4OS/c22-17(14-7-9-23-12-14)20-8-6-15(10-20)21-11-16(18-19-21)13-4-2-1-3-5-13/h1-5,7,9,11-12,15H,6,8,10H2
InChIKeyHMTVYWCNGQKYCJ-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.09
Rot. Bonds3

About [3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone

[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 86264897) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is [3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
PubChem CID86264897
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C17H16N4OS/c22-17(14-7-9-23-12-14)20-8-6-15(10-20)21-11-16(18-19-21)13-4-2-1-3-5-13/h1-5,7,9,11-12,15H,6,8,10H2
InChIKeyHMTVYWCNGQKYCJ-UHFFFAOYSA-N
XLogP3.09
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone (CID 86264897) is [3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCC(n2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of [3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is HMTVYWCNGQKYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c22-17(14-7-9-23-12-14)20-8-6-15(10-20)21-11-16(18-19-21)13-4-2-1-3-5-13/h1-5,7,9,11-12,15H,6,8,10H2.
What are the key properties of [3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 324.41 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 86264897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).