ethyl N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]carbamate

C10H16N6O5S — CID 102566033

IUPACethyl N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]carbamate
SMILESCCOC(=O)Nc1n[nH]c(NC(=O)NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C10H16N6O5S/c1-2-21-10(18)14-8-12-7(15-16-8)13-9(17)11-6-3-4-22(19,20)5-6/h6H,2-5H2,1H3,(H4,11,12,13,14,15,16,17,18)
InChIKeyRDOBPOZHDVAOHH-UHFFFAOYSA-N
MW332.34 g/mol
LogP-0.32
Rot. Bonds4

About ethyl N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]carbamate

ethyl N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]carbamate (PubChem CID 102566033) has the molecular formula C10H16N6O5S and a molecular weight of 332.34 g/mol. Its IUPAC name is ethyl N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]carbamate
PubChem CID102566033
Molecular FormulaC10H16N6O5S
Molecular Weight332.34 g/mol
Exact Mass332.09
IUPAC Nameethyl N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]carbamate
SMILESCCOC(=O)Nc1n[nH]c(NC(=O)NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C10H16N6O5S/c1-2-21-10(18)14-8-12-7(15-16-8)13-9(17)11-6-3-4-22(19,20)5-6/h6H,2-5H2,1H3,(H4,11,12,13,14,15,16,17,18)
InChIKeyRDOBPOZHDVAOHH-UHFFFAOYSA-N
XLogP-0.32
TPSA155.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]carbamate with MolForge

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-1H-1,2,4-triazol-5-yl]urea
CID 2033929
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-1H-1,2,4-triazol-5-yl]urea
CID 2033930
1-(1,1-dioxothiolan-3-yl)-3-[3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-5-yl]urea
CID 3509748
1-(5-amino-1H-1,2,4-triazol-3-yl)-3-(1,1-dioxothiolan-3-yl)urea
CID 3721038
N-[3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-5-yl]propanamide
CID 102565906
N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]formamide
CID 102566567

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]carbamate?
The IUPAC name of ethyl N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]carbamate (CID 102566033) is ethyl N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]carbamate.
What is the SMILES notation for ethyl N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]carbamate?
The canonical SMILES for ethyl N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]carbamate is CCOC(=O)Nc1n[nH]c(NC(=O)NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of ethyl N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]carbamate?
The InChIKey is RDOBPOZHDVAOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O5S/c1-2-21-10(18)14-8-12-7(15-16-8)13-9(17)11-6-3-4-22(19,20)5-6/h6H,2-5H2,1H3,(H4,11,12,13,14,15,16,17,18).
What are the key properties of ethyl N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]carbamate?
ethyl N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]carbamate has a molecular weight of 332.34 g/mol, XLogP of -0.32, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]carbamate is sourced from PubChem (CID 102566033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).