N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-thiophen-3-ylacetamide

C16H20N4O2S — CID 91782622

IUPACN-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-thiophen-3-ylacetamide
SMILESO=C(Cc1ccsc1)NC1CC(c2nnc(CO)n2C2CC2)C1
InChIInChI=1S/C16H20N4O2S/c21-8-14-18-19-16(20(14)13-1-2-13)11-6-12(7-11)17-15(22)5-10-3-4-23-9-10/h3-4,9,11-13,21H,1-2,5-8H2,(H,17,22)
InChIKeyFMTKRFNMIHJHQO-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.77
Rot. Bonds6

About N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-thiophen-3-ylacetamide

N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-thiophen-3-ylacetamide (PubChem CID 91782622) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-thiophen-3-ylacetamide
PubChem CID91782622
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC NameN-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-thiophen-3-ylacetamide
SMILESO=C(Cc1ccsc1)NC1CC(c2nnc(CO)n2C2CC2)C1
InChIInChI=1S/C16H20N4O2S/c21-8-14-18-19-16(20(14)13-1-2-13)11-6-12(7-11)17-15(22)5-10-3-4-23-9-10/h3-4,9,11-13,21H,1-2,5-8H2,(H,17,22)
InChIKeyFMTKRFNMIHJHQO-UHFFFAOYSA-N
XLogP1.77
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-thiophen-3-ylacetamide?
The IUPAC name of N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-thiophen-3-ylacetamide (CID 91782622) is N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-thiophen-3-ylacetamide is O=C(Cc1ccsc1)NC1CC(c2nnc(CO)n2C2CC2)C1.
What is the InChIKey of N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-thiophen-3-ylacetamide?
The InChIKey is FMTKRFNMIHJHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c21-8-14-18-19-16(20(14)13-1-2-13)11-6-12(7-11)17-15(22)5-10-3-4-23-9-10/h3-4,9,11-13,21H,1-2,5-8H2,(H,17,22).
What are the key properties of N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-thiophen-3-ylacetamide?
N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-thiophen-3-ylacetamide has a molecular weight of 332.43 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-thiophen-3-ylacetamide is sourced from PubChem (CID 91782622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).