1,1-dioxo-N-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]thiolan-3-amine

C10H18N4O2S — CID 61338531

IUPAC1,1-dioxo-N-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]thiolan-3-amine
SMILESCCCc1n[nH]c(CNC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C10H18N4O2S/c1-2-3-9-12-10(14-13-9)6-11-8-4-5-17(15,16)7-8/h8,11H,2-7H2,1H3,(H,12,13,14)
InChIKeyJXVVMAHVPYXDDJ-UHFFFAOYSA-N
MW258.35 g/mol
LogP0.03
Rot. Bonds5

About 1,1-dioxo-N-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]thiolan-3-amine

1,1-dioxo-N-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]thiolan-3-amine (PubChem CID 61338531) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 1,1-dioxo-N-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]thiolan-3-amine
PubChem CID61338531
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name1,1-dioxo-N-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]thiolan-3-amine
SMILESCCCc1n[nH]c(CNC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C10H18N4O2S/c1-2-3-9-12-10(14-13-9)6-11-8-4-5-17(15,16)7-8/h8,11H,2-7H2,1H3,(H,12,13,14)
InChIKeyJXVVMAHVPYXDDJ-UHFFFAOYSA-N
XLogP0.03
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]thiolan-3-amine?
The IUPAC name of 1,1-dioxo-N-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]thiolan-3-amine (CID 61338531) is 1,1-dioxo-N-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-N-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-N-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]thiolan-3-amine is CCCc1n[nH]c(CNC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 1,1-dioxo-N-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]thiolan-3-amine?
The InChIKey is JXVVMAHVPYXDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-2-3-9-12-10(14-13-9)6-11-8-4-5-17(15,16)7-8/h8,11H,2-7H2,1H3,(H,12,13,14).
What are the key properties of 1,1-dioxo-N-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]thiolan-3-amine?
1,1-dioxo-N-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]thiolan-3-amine has a molecular weight of 258.35 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]thiolan-3-amine is sourced from PubChem (CID 61338531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).