1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone

C19H20N4OS — CID 52878705

IUPAC1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C19H20N4OS/c24-17(13-16-7-4-12-25-16)23-10-8-15(9-11-23)19-20-18(21-22-19)14-5-2-1-3-6-14/h1-7,12,15H,8-11,13H2,(H,20,21,22)
InChIKeyBEDGGAAMTPZEOO-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.48
Rot. Bonds4

About 1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone

1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 52878705) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID52878705
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C19H20N4OS/c24-17(13-16-7-4-12-25-16)23-10-8-15(9-11-23)19-20-18(21-22-19)14-5-2-1-3-6-14/h1-7,12,15H,8-11,13H2,(H,20,21,22)
InChIKeyBEDGGAAMTPZEOO-UHFFFAOYSA-N
XLogP3.48
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone (CID 52878705) is 1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1.
What is the InChIKey of 1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is BEDGGAAMTPZEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c24-17(13-16-7-4-12-25-16)23-10-8-15(9-11-23)19-20-18(21-22-19)14-5-2-1-3-6-14/h1-7,12,15H,8-11,13H2,(H,20,21,22).
What are the key properties of 1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone?
1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 352.46 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 52878705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).