N-butan-2-yl-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C13H22N4OS — CID 18141250

IUPACN-butan-2-yl-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCC(C)NC(=O)CSc1n[nH]c(C2CCCC2)n1
InChIInChI=1S/C13H22N4OS/c1-3-9(2)14-11(18)8-19-13-15-12(16-17-13)10-6-4-5-7-10/h9-10H,3-8H2,1-2H3,(H,14,18)(H,15,16,17)
InChIKeyZXAZQIWZIJHKQG-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.47
Rot. Bonds6

About N-butan-2-yl-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-butan-2-yl-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 18141250) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is N-butan-2-yl-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID18141250
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC NameN-butan-2-yl-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCC(C)NC(=O)CSc1n[nH]c(C2CCCC2)n1
InChIInChI=1S/C13H22N4OS/c1-3-9(2)14-11(18)8-19-13-15-12(16-17-13)10-6-4-5-7-10/h9-10H,3-8H2,1-2H3,(H,14,18)(H,15,16,17)
InChIKeyZXAZQIWZIJHKQG-UHFFFAOYSA-N
XLogP2.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-butan-2-yl-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 18141250) is N-butan-2-yl-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCC(C)NC(=O)CSc1n[nH]c(C2CCCC2)n1.
What is the InChIKey of N-butan-2-yl-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ZXAZQIWZIJHKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-3-9(2)14-11(18)8-19-13-15-12(16-17-13)10-6-4-5-7-10/h9-10H,3-8H2,1-2H3,(H,14,18)(H,15,16,17).
What are the key properties of N-butan-2-yl-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-butan-2-yl-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 282.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 18141250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).