1-(1H-1,2,4-triazol-5-yl)-3-[2-[2,4,6-trioxo-3,5-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]urea

C18H24N18O6 — CID 59248647

IUPAC1-(1H-1,2,4-triazol-5-yl)-3-[2-[2,4,6-trioxo-3,5-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]urea
SMILESO=C(NCCn1c(=O)n(CCNC(=O)Nc2ncn[nH]2)c(=O)n(CCNC(=O)Nc2ncn[nH]2)c1=O)Nc1ncn[nH]1
InChIInChI=1S/C18H24N18O6/c37-13(28-10-22-7-25-31-10)19-1-4-34-16(40)35(5-2-20-14(38)29-11-23-8-26-32-11)18(42)36(17(34)41)6-3-21-15(39)30-12-24-9-27-33-12/h7-9H,1-6H2,(H3,19,22,25,28,31,37)(H3,20,23,26,29,32,38)(H3,21,24,27,30,33,39)
InChIKeyQNJFFUNACUPAQR-UHFFFAOYSA-N
MW588.51 g/mol
LogP-4.01
Rot. Bonds12

About 1-(1H-1,2,4-triazol-5-yl)-3-[2-[2,4,6-trioxo-3,5-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]urea

1-(1H-1,2,4-triazol-5-yl)-3-[2-[2,4,6-trioxo-3,5-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]urea (PubChem CID 59248647) has the molecular formula C18H24N18O6 and a molecular weight of 588.51 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-yl)-3-[2-[2,4,6-trioxo-3,5-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-yl)-3-[2-[2,4,6-trioxo-3,5-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]urea
PubChem CID59248647
Molecular FormulaC18H24N18O6
Molecular Weight588.51 g/mol
Exact Mass588.21
IUPAC Name1-(1H-1,2,4-triazol-5-yl)-3-[2-[2,4,6-trioxo-3,5-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]urea
SMILESO=C(NCCn1c(=O)n(CCNC(=O)Nc2ncn[nH]2)c(=O)n(CCNC(=O)Nc2ncn[nH]2)c1=O)Nc1ncn[nH]1
InChIInChI=1S/C18H24N18O6/c37-13(28-10-22-7-25-31-10)19-1-4-34-16(40)35(5-2-20-14(38)29-11-23-8-26-32-11)18(42)36(17(34)41)6-3-21-15(39)30-12-24-9-27-33-12/h7-9H,1-6H2,(H3,19,22,25,28,31,37)(H3,20,23,26,29,32,38)(H3,21,24,27,30,33,39)
InChIKeyQNJFFUNACUPAQR-UHFFFAOYSA-N
XLogP-4.01
TPSA314.10 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500588.51
LogP ≤ 5-4.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 1-(1H-1,2,4-triazol-5-yl)-3-[2-[2,4,6-trioxo-3,5-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]urea with MolForge

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Related Compounds

1-[2-[methyl-[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]amino]ethyl]-3-(1H-1,2,4-triazol-5-yl)urea
CID 57646322
1,1-bis[2-[2-(methylcarbamoylamino)ethyl-(1H-1,2,4-triazol-5-ylcarbamoyl)amino]ethyl]-3-(1H-1,2,4-triazol-5-yl)urea
CID 59248650
3-(1H-1,2,4-triazol-5-yl)-1,1-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]urea
CID 59248655
1-[2-(2H-tetrazol-5-ylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1-[2-[1H-1,2,4-triazol-5-ylcarbamoyl-[2-[1H-1,2,4-triazol-5-ylcarbamoyl-[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]amino]ethyl]amino]ethyl]urea
CID 59248665
3-(1H-1,2,4-triazol-5-yl)-1-[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]-1-[2-[1H-1,2,4-triazol-5-ylcarbamoyl-[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]amino]ethyl]urea
CID 59248685

Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazol-5-yl)-3-[2-[2,4,6-trioxo-3,5-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]urea?
The IUPAC name of 1-(1H-1,2,4-triazol-5-yl)-3-[2-[2,4,6-trioxo-3,5-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]urea (CID 59248647) is 1-(1H-1,2,4-triazol-5-yl)-3-[2-[2,4,6-trioxo-3,5-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]urea.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-yl)-3-[2-[2,4,6-trioxo-3,5-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]urea?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-yl)-3-[2-[2,4,6-trioxo-3,5-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]urea is O=C(NCCn1c(=O)n(CCNC(=O)Nc2ncn[nH]2)c(=O)n(CCNC(=O)Nc2ncn[nH]2)c1=O)Nc1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-yl)-3-[2-[2,4,6-trioxo-3,5-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]urea?
The InChIKey is QNJFFUNACUPAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N18O6/c37-13(28-10-22-7-25-31-10)19-1-4-34-16(40)35(5-2-20-14(38)29-11-23-8-26-32-11)18(42)36(17(34)41)6-3-21-15(39)30-12-24-9-27-33-12/h7-9H,1-6H2,(H3,19,22,25,28,31,37)(H3,20,23,26,29,32,38)(H3,21,24,27,30,33,39).
What are the key properties of 1-(1H-1,2,4-triazol-5-yl)-3-[2-[2,4,6-trioxo-3,5-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]urea?
1-(1H-1,2,4-triazol-5-yl)-3-[2-[2,4,6-trioxo-3,5-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]urea has a molecular weight of 588.51 g/mol, XLogP of -4.01, 12 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-yl)-3-[2-[2,4,6-trioxo-3,5-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]urea is sourced from PubChem (CID 59248647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).