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

C10H18N4O2S — CID 62694488

IUPAC1,1-dioxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine
SMILESCCCn1cnnc1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C10H18N4O2S/c1-2-4-14-8-12-13-10(14)6-11-9-3-5-17(15,16)7-9/h8-9,11H,2-7H2,1H3
InChIKeyRHEKSUPIRAQCEI-UHFFFAOYSA-N
MW258.35 g/mol
LogP-0.04
Rot. Bonds5

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

1,1-dioxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine (PubChem CID 62694488) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 1,1-dioxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine
PubChem CID62694488
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name1,1-dioxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine
SMILESCCCn1cnnc1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C10H18N4O2S/c1-2-4-14-8-12-13-10(14)6-11-9-3-5-17(15,16)7-9/h8-9,11H,2-7H2,1H3
InChIKeyRHEKSUPIRAQCEI-UHFFFAOYSA-N
XLogP-0.04
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine?
The IUPAC name of 1,1-dioxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine (CID 62694488) is 1,1-dioxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine is CCCn1cnnc1CNC1CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine?
The InChIKey is RHEKSUPIRAQCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-2-4-14-8-12-13-10(14)6-11-9-3-5-17(15,16)7-9/h8-9,11H,2-7H2,1H3.
What are the key properties of 1,1-dioxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine?
1,1-dioxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine has a molecular weight of 258.35 g/mol, XLogP of -0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine is sourced from PubChem (CID 62694488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).