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

C8H12N6O4S — CID 102566567

IUPACN-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]formamide
SMILESO=CNc1n[nH]c(NC(=O)NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H12N6O4S/c15-4-9-6-11-7(14-13-6)12-8(16)10-5-1-2-19(17,18)3-5/h4-5H,1-3H2,(H4,9,10,11,12,13,14,15,16)
InChIKeyQOYGQXBIFFSGOP-UHFFFAOYSA-N
MW288.29 g/mol
LogP-1.32
Rot. Bonds4

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

N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]formamide (PubChem CID 102566567) has the molecular formula C8H12N6O4S and a molecular weight of 288.29 g/mol. Its IUPAC name is N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]formamide.

Molecular Properties

Compound NameN-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]formamide
PubChem CID102566567
Molecular FormulaC8H12N6O4S
Molecular Weight288.29 g/mol
Exact Mass288.06
IUPAC NameN-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]formamide
SMILESO=CNc1n[nH]c(NC(=O)NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H12N6O4S/c15-4-9-6-11-7(14-13-6)12-8(16)10-5-1-2-19(17,18)3-5/h4-5H,1-3H2,(H4,9,10,11,12,13,14,15,16)
InChIKeyQOYGQXBIFFSGOP-UHFFFAOYSA-N
XLogP-1.32
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]formamide 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
3-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-3,5-diamine
CID 66275572
N-[3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-5-yl]propanamide
CID 102565906
ethyl N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]carbamate
CID 102566033

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]formamide?
The IUPAC name of N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]formamide (CID 102566567) is N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]formamide.
What is the SMILES notation for N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]formamide?
The canonical SMILES for N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]formamide is O=CNc1n[nH]c(NC(=O)NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]formamide?
The InChIKey is QOYGQXBIFFSGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6O4S/c15-4-9-6-11-7(14-13-6)12-8(16)10-5-1-2-19(17,18)3-5/h4-5H,1-3H2,(H4,9,10,11,12,13,14,15,16).
What are the key properties of N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]formamide?
N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]formamide has a molecular weight of 288.29 g/mol, XLogP of -1.32, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-3-yl]formamide is sourced from PubChem (CID 102566567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).