2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-5-methylhexan-2-yl]acetamide

C18H32N4OS — CID 36830061

IUPAC2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-5-methylhexan-2-yl]acetamide
SMILESCC(C)CC[C@H](C)NC(=O)CSc1n[nH]c(CCC2CCCC2)n1
InChIInChI=1S/C18H32N4OS/c1-13(2)8-9-14(3)19-17(23)12-24-18-20-16(21-22-18)11-10-15-6-4-5-7-15/h13-15H,4-12H2,1-3H3,(H,19,23)(H,20,21,22)/t14-/m0/s1
InChIKeyDKDKGCCGGNXQMT-AWEZNQCLSA-N
MW352.55 g/mol
LogP3.96
Rot. Bonds10

About 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-5-methylhexan-2-yl]acetamide

2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-5-methylhexan-2-yl]acetamide (PubChem CID 36830061) has the molecular formula C18H32N4OS and a molecular weight of 352.55 g/mol. Its IUPAC name is 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-5-methylhexan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-5-methylhexan-2-yl]acetamide
PubChem CID36830061
Molecular FormulaC18H32N4OS
Molecular Weight352.55 g/mol
Exact Mass352.23
IUPAC Name2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-5-methylhexan-2-yl]acetamide
SMILESCC(C)CC[C@H](C)NC(=O)CSc1n[nH]c(CCC2CCCC2)n1
InChIInChI=1S/C18H32N4OS/c1-13(2)8-9-14(3)19-17(23)12-24-18-20-16(21-22-18)11-10-15-6-4-5-7-15/h13-15H,4-12H2,1-3H3,(H,19,23)(H,20,21,22)/t14-/m0/s1
InChIKeyDKDKGCCGGNXQMT-AWEZNQCLSA-N
XLogP3.96
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.55
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-5-methylhexan-2-yl]acetamide?
The IUPAC name of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-5-methylhexan-2-yl]acetamide (CID 36830061) is 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-5-methylhexan-2-yl]acetamide.
What is the SMILES notation for 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-5-methylhexan-2-yl]acetamide?
The canonical SMILES for 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-5-methylhexan-2-yl]acetamide is CC(C)CC[C@H](C)NC(=O)CSc1n[nH]c(CCC2CCCC2)n1.
What is the InChIKey of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-5-methylhexan-2-yl]acetamide?
The InChIKey is DKDKGCCGGNXQMT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H32N4OS/c1-13(2)8-9-14(3)19-17(23)12-24-18-20-16(21-22-18)11-10-15-6-4-5-7-15/h13-15H,4-12H2,1-3H3,(H,19,23)(H,20,21,22)/t14-/m0/s1.
What are the key properties of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-5-methylhexan-2-yl]acetamide?
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-5-methylhexan-2-yl]acetamide has a molecular weight of 352.55 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-5-methylhexan-2-yl]acetamide is sourced from PubChem (CID 36830061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).