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

C10H16N4O2S — CID 61338147

IUPACN-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCc2nc(C3CC3)n[nH]2)C1
InChIInChI=1S/C10H16N4O2S/c15-17(16)4-3-8(6-17)11-5-9-12-10(14-13-9)7-1-2-7/h7-8,11H,1-6H2,(H,12,13,14)
InChIKeyXYJGATKLDQJEJI-UHFFFAOYSA-N
MW256.33 g/mol
LogP-0.04
Rot. Bonds4

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

N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 61338147) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID61338147
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC NameN-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCc2nc(C3CC3)n[nH]2)C1
InChIInChI=1S/C10H16N4O2S/c15-17(16)4-3-8(6-17)11-5-9-12-10(14-13-9)7-1-2-7/h7-8,11H,1-6H2,(H,12,13,14)
InChIKeyXYJGATKLDQJEJI-UHFFFAOYSA-N
XLogP-0.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine (CID 61338147) is N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCc2nc(C3CC3)n[nH]2)C1.
What is the InChIKey of N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is XYJGATKLDQJEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c15-17(16)4-3-8(6-17)11-5-9-12-10(14-13-9)7-1-2-7/h7-8,11H,1-6H2,(H,12,13,14).
What are the key properties of N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine?
N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 256.33 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 61338147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).