pyrrolidin-1-yl-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone

C16H16N4O2S — CID 17408892

IUPACpyrrolidin-1-yl-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone
SMILESO=C(c1oc2ccccc2c1CSc1ncn[nH]1)N1CCCC1
InChIInChI=1S/C16H16N4O2S/c21-15(20-7-3-4-8-20)14-12(9-23-16-17-10-18-19-16)11-5-1-2-6-13(11)22-14/h1-2,5-6,10H,3-4,7-9H2,(H,17,18,19)
InChIKeyYPRSLLDZEFJWTR-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.08
Rot. Bonds4

About pyrrolidin-1-yl-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone

pyrrolidin-1-yl-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone (PubChem CID 17408892) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is pyrrolidin-1-yl-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone
PubChem CID17408892
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Namepyrrolidin-1-yl-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone
SMILESO=C(c1oc2ccccc2c1CSc1ncn[nH]1)N1CCCC1
InChIInChI=1S/C16H16N4O2S/c21-15(20-7-3-4-8-20)14-12(9-23-16-17-10-18-19-16)11-5-1-2-6-13(11)22-14/h1-2,5-6,10H,3-4,7-9H2,(H,17,18,19)
InChIKeyYPRSLLDZEFJWTR-UHFFFAOYSA-N
XLogP3.08
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone?
The IUPAC name of pyrrolidin-1-yl-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone (CID 17408892) is pyrrolidin-1-yl-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone is O=C(c1oc2ccccc2c1CSc1ncn[nH]1)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone?
The InChIKey is YPRSLLDZEFJWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c21-15(20-7-3-4-8-20)14-12(9-23-16-17-10-18-19-16)11-5-1-2-6-13(11)22-14/h1-2,5-6,10H,3-4,7-9H2,(H,17,18,19).
What are the key properties of pyrrolidin-1-yl-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone?
pyrrolidin-1-yl-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone has a molecular weight of 328.40 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 17408892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).