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

C10H16N4O3S — CID 47157025

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESO=C(CCn1cncn1)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H16N4O3S/c15-10(1-3-14-8-11-7-13-14)12-5-9-2-4-18(16,17)6-9/h7-9H,1-6H2,(H,12,15)
InChIKeyDVGDUKWTIANAJU-UHFFFAOYSA-N
MW272.33 g/mol
LogP-0.78
Rot. Bonds5

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

N-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 47157025) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID47157025
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESO=C(CCn1cncn1)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H16N4O3S/c15-10(1-3-14-8-11-7-13-14)12-5-9-2-4-18(16,17)6-9/h7-9H,1-6H2,(H,12,15)
InChIKeyDVGDUKWTIANAJU-UHFFFAOYSA-N
XLogP-0.78
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide (CID 47157025) is N-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide is O=C(CCn1cncn1)NCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is DVGDUKWTIANAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S/c15-10(1-3-14-8-11-7-13-14)12-5-9-2-4-18(16,17)6-9/h7-9H,1-6H2,(H,12,15).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 272.33 g/mol, XLogP of -0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 47157025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).