N-(cyclopenten-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

C12H18N4OS — CID 47149278

IUPACN-(cyclopenten-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCCc1nc(SCC(=O)N(C)C2=CCCC2)n[nH]1
InChIInChI=1S/C12H18N4OS/c1-3-10-13-12(15-14-10)18-8-11(17)16(2)9-6-4-5-7-9/h6H,3-5,7-8H2,1-2H3,(H,13,14,15)
InChIKeyVHMMFBMLTGRDHC-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.99
Rot. Bonds5

About N-(cyclopenten-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

N-(cyclopenten-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 47149278) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is N-(cyclopenten-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-(cyclopenten-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
PubChem CID47149278
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC NameN-(cyclopenten-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCCc1nc(SCC(=O)N(C)C2=CCCC2)n[nH]1
InChIInChI=1S/C12H18N4OS/c1-3-10-13-12(15-14-10)18-8-11(17)16(2)9-6-4-5-7-9/h6H,3-5,7-8H2,1-2H3,(H,13,14,15)
InChIKeyVHMMFBMLTGRDHC-UHFFFAOYSA-N
XLogP1.99
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopenten-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-(cyclopenten-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (CID 47149278) is N-(cyclopenten-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-(cyclopenten-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-(cyclopenten-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is CCc1nc(SCC(=O)N(C)C2=CCCC2)n[nH]1.
What is the InChIKey of N-(cyclopenten-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is VHMMFBMLTGRDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-3-10-13-12(15-14-10)18-8-11(17)16(2)9-6-4-5-7-9/h6H,3-5,7-8H2,1-2H3,(H,13,14,15).
What are the key properties of N-(cyclopenten-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
N-(cyclopenten-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 266.37 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopenten-1-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 47149278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).