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

C18H18N4OS — CID 53192387

IUPAC[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C18H18N4OS/c23-18(15-7-4-12-24-15)22-10-8-14(9-11-22)17-19-16(20-21-17)13-5-2-1-3-6-13/h1-7,12,14H,8-11H2,(H,19,20,21)
InChIKeyJPURLHWBKLJWGY-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.55
Rot. Bonds3

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

[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 53192387) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is [4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID53192387
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C18H18N4OS/c23-18(15-7-4-12-24-15)22-10-8-14(9-11-22)17-19-16(20-21-17)13-5-2-1-3-6-13/h1-7,12,14H,8-11H2,(H,19,20,21)
InChIKeyJPURLHWBKLJWGY-UHFFFAOYSA-N
XLogP3.55
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-thiophen-2-ylmethanone (CID 53192387) is [4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1.
What is the InChIKey of [4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is JPURLHWBKLJWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c23-18(15-7-4-12-24-15)22-10-8-14(9-11-22)17-19-16(20-21-17)13-5-2-1-3-6-13/h1-7,12,14H,8-11H2,(H,19,20,21).
What are the key properties of [4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-thiophen-2-ylmethanone?
[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 338.44 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 53192387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).