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

C9H16N4O2S — CID 115337453

IUPAC3-[3-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine
SMILESNCCCc1nc(C2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C9H16N4O2S/c10-4-1-2-8-11-9(13-12-8)7-3-5-16(14,15)6-7/h7H,1-6,10H2,(H,11,12,13)
InChIKeyRBTSNMSDTHULMO-UHFFFAOYSA-N
MW244.32 g/mol
LogP-0.40
Rot. Bonds4

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

3-[3-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine (PubChem CID 115337453) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-[3-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine
PubChem CID115337453
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC Name3-[3-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine
SMILESNCCCc1nc(C2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C9H16N4O2S/c10-4-1-2-8-11-9(13-12-8)7-3-5-16(14,15)6-7/h7H,1-6,10H2,(H,11,12,13)
InChIKeyRBTSNMSDTHULMO-UHFFFAOYSA-N
XLogP-0.40
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
The IUPAC name of 3-[3-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine (CID 115337453) is 3-[3-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine.
What is the SMILES notation for 3-[3-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
The canonical SMILES for 3-[3-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine is NCCCc1nc(C2CCS(=O)(=O)C2)n[nH]1.
What is the InChIKey of 3-[3-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
The InChIKey is RBTSNMSDTHULMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c10-4-1-2-8-11-9(13-12-8)7-3-5-16(14,15)6-7/h7H,1-6,10H2,(H,11,12,13).
What are the key properties of 3-[3-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
3-[3-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine has a molecular weight of 244.32 g/mol, XLogP of -0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine is sourced from PubChem (CID 115337453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).