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

C10H16N4O2S — CID 55108424

IUPACN-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCc2nncn2C2CC2)C1
InChIInChI=1S/C10H16N4O2S/c15-17(16)4-3-8(6-17)11-5-10-13-12-7-14(10)9-1-2-9/h7-9,11H,1-6H2
InChIKeyKVAITRRYLYHGPI-UHFFFAOYSA-N
MW256.33 g/mol
LogP-0.11
Rot. Bonds4

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

N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 55108424) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID55108424
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC NameN-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCc2nncn2C2CC2)C1
InChIInChI=1S/C10H16N4O2S/c15-17(16)4-3-8(6-17)11-5-10-13-12-7-14(10)9-1-2-9/h7-9,11H,1-6H2
InChIKeyKVAITRRYLYHGPI-UHFFFAOYSA-N
XLogP-0.11
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine (CID 55108424) is N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCc2nncn2C2CC2)C1.
What is the InChIKey of N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is KVAITRRYLYHGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c15-17(16)4-3-8(6-17)11-5-10-13-12-7-14(10)9-1-2-9/h7-9,11H,1-6H2.
What are the key properties of N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine?
N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 256.33 g/mol, XLogP of -0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 55108424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).