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

C12H19N7O6S2 — CID 3509748

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-5-yl]urea
SMILESO=C(Nc1n[nH]c(NC(=O)NC2CCS(=O)(=O)C2)n1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H19N7O6S2/c20-11(13-7-1-3-26(22,23)5-7)16-9-15-10(19-18-9)17-12(21)14-8-2-4-27(24,25)6-8/h7-8H,1-6H2,(H5,13,14,15,16,17,18,19,20,21)
InChIKeyZMDRBXXBCPEBTJ-UHFFFAOYSA-N
MW421.46 g/mol
LogP-1.58
Rot. Bonds4

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

1-(1,1-dioxothiolan-3-yl)-3-[3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-5-yl]urea (PubChem CID 3509748) has the molecular formula C12H19N7O6S2 and a molecular weight of 421.46 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-5-yl]urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-5-yl]urea
PubChem CID3509748
Molecular FormulaC12H19N7O6S2
Molecular Weight421.46 g/mol
Exact Mass421.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-5-yl]urea
SMILESO=C(Nc1n[nH]c(NC(=O)NC2CCS(=O)(=O)C2)n1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H19N7O6S2/c20-11(13-7-1-3-26(22,23)5-7)16-9-15-10(19-18-9)17-12(21)14-8-2-4-27(24,25)6-8/h7-8H,1-6H2,(H5,13,14,15,16,17,18,19,20,21)
InChIKeyZMDRBXXBCPEBTJ-UHFFFAOYSA-N
XLogP-1.58
TPSA192.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 5-1.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 1-(1,1-dioxothiolan-3-yl)-3-[3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-5-yl]urea 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-(5-amino-1H-1,2,4-triazol-3-yl)-3-(1,1-dioxothiolan-3-yl)urea
CID 3721038
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7704521
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7704524
2-[(5-amino-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 43212629
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
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 1-(1,1-dioxothiolan-3-yl)-3-[3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-5-yl]urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-5-yl]urea (CID 3509748) is 1-(1,1-dioxothiolan-3-yl)-3-[3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-5-yl]urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-5-yl]urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-5-yl]urea is O=C(Nc1n[nH]c(NC(=O)NC2CCS(=O)(=O)C2)n1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-5-yl]urea?
The InChIKey is ZMDRBXXBCPEBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O6S2/c20-11(13-7-1-3-26(22,23)5-7)16-9-15-10(19-18-9)17-12(21)14-8-2-4-27(24,25)6-8/h7-8H,1-6H2,(H5,13,14,15,16,17,18,19,20,21).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-5-yl]urea?
1-(1,1-dioxothiolan-3-yl)-3-[3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-5-yl]urea has a molecular weight of 421.46 g/mol, XLogP of -1.58, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-[3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-1H-1,2,4-triazol-5-yl]urea is sourced from PubChem (CID 3509748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).