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

C14H22N4O3S2 — CID 16587795

IUPAC2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CSc1n[nH]c(CC2CCCC2)n1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N4O3S2/c19-13(15-11-5-6-23(20,21)9-11)8-22-14-16-12(17-18-14)7-10-3-1-2-4-10/h10-11H,1-9H2,(H,15,19)(H,16,17,18)
InChIKeyLECYJNYFWMSYNX-UHFFFAOYSA-N
MW358.49 g/mol
LogP0.93
Rot. Bonds6

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

2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 16587795) has the molecular formula C14H22N4O3S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID16587795
Molecular FormulaC14H22N4O3S2
Molecular Weight358.49 g/mol
Exact Mass358.11
IUPAC Name2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CSc1n[nH]c(CC2CCCC2)n1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N4O3S2/c19-13(15-11-5-6-23(20,21)9-11)8-22-14-16-12(17-18-14)7-10-3-1-2-4-10/h10-11H,1-9H2,(H,15,19)(H,16,17,18)
InChIKeyLECYJNYFWMSYNX-UHFFFAOYSA-N
XLogP0.93
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 16587795) is 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is O=C(CSc1n[nH]c(CC2CCCC2)n1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is LECYJNYFWMSYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S2/c19-13(15-11-5-6-23(20,21)9-11)8-22-14-16-12(17-18-14)7-10-3-1-2-4-10/h10-11H,1-9H2,(H,15,19)(H,16,17,18).
What are the key properties of 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 358.49 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 16587795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).