1-[5-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylthiophen-2-yl]-3-pyridin-3-ylpropan-1-one

C22H20N4OS — CID 59179645

IUPAC1-[5-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylthiophen-2-yl]-3-pyridin-3-ylpropan-1-one
SMILESCc1cc(-c2n[nH]c(Cc3ccccc3)n2)sc1C(=O)CCc1cccnc1
InChIInChI=1S/C22H20N4OS/c1-15-12-19(22-24-20(25-26-22)13-16-6-3-2-4-7-16)28-21(15)18(27)10-9-17-8-5-11-23-14-17/h2-8,11-12,14H,9-10,13H2,1H3,(H,24,25,26)
InChIKeyIGGSZWDUAYJWAE-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.64
Rot. Bonds7

About 1-[5-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylthiophen-2-yl]-3-pyridin-3-ylpropan-1-one

1-[5-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylthiophen-2-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 59179645) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is 1-[5-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylthiophen-2-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[5-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylthiophen-2-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID59179645
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name1-[5-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylthiophen-2-yl]-3-pyridin-3-ylpropan-1-one
SMILESCc1cc(-c2n[nH]c(Cc3ccccc3)n2)sc1C(=O)CCc1cccnc1
InChIInChI=1S/C22H20N4OS/c1-15-12-19(22-24-20(25-26-22)13-16-6-3-2-4-7-16)28-21(15)18(27)10-9-17-8-5-11-23-14-17/h2-8,11-12,14H,9-10,13H2,1H3,(H,24,25,26)
InChIKeyIGGSZWDUAYJWAE-UHFFFAOYSA-N
XLogP4.64
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylthiophen-2-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[5-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylthiophen-2-yl]-3-pyridin-3-ylpropan-1-one (CID 59179645) is 1-[5-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylthiophen-2-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[5-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylthiophen-2-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[5-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylthiophen-2-yl]-3-pyridin-3-ylpropan-1-one is Cc1cc(-c2n[nH]c(Cc3ccccc3)n2)sc1C(=O)CCc1cccnc1.
What is the InChIKey of 1-[5-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylthiophen-2-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is IGGSZWDUAYJWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-15-12-19(22-24-20(25-26-22)13-16-6-3-2-4-7-16)28-21(15)18(27)10-9-17-8-5-11-23-14-17/h2-8,11-12,14H,9-10,13H2,1H3,(H,24,25,26).
What are the key properties of 1-[5-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylthiophen-2-yl]-3-pyridin-3-ylpropan-1-one?
1-[5-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylthiophen-2-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 388.50 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylthiophen-2-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 59179645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).