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

C12H20N4O3S2 — CID 17485753

IUPACN-(1,1-dioxothiolan-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1n[nH]c(C(C)C)n1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N4O3S2/c1-7(2)10-14-12(16-15-10)20-8(3)11(17)13-9-4-5-21(18,19)6-9/h7-9H,4-6H2,1-3H3,(H,13,17)(H,14,15,16)
InChIKeyQTOMXKJHBDBGLX-UHFFFAOYSA-N
MW332.45 g/mol
LogP0.71
Rot. Bonds5

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

N-(1,1-dioxothiolan-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 17485753) has the molecular formula C12H20N4O3S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID17485753
Molecular FormulaC12H20N4O3S2
Molecular Weight332.45 g/mol
Exact Mass332.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1n[nH]c(C(C)C)n1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N4O3S2/c1-7(2)10-14-12(16-15-10)20-8(3)11(17)13-9-4-5-21(18,19)6-9/h7-9H,4-6H2,1-3H3,(H,13,17)(H,14,15,16)
InChIKeyQTOMXKJHBDBGLX-UHFFFAOYSA-N
XLogP0.71
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 17485753) is N-(1,1-dioxothiolan-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(Sc1n[nH]c(C(C)C)n1)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is QTOMXKJHBDBGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S2/c1-7(2)10-14-12(16-15-10)20-8(3)11(17)13-9-4-5-21(18,19)6-9/h7-9H,4-6H2,1-3H3,(H,13,17)(H,14,15,16).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(1,1-dioxothiolan-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 332.45 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 17485753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).