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

C18H26N20O4 — CID 59248685

IUPAC3-(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
SMILESO=C(NCCN(CCN(CCNC(=O)Nc1ncn[nH]1)C(=O)Nc1ncn[nH]1)C(=O)Nc1ncn[nH]1)Nc1ncn[nH]1
InChIInChI=1S/C18H26N20O4/c39-15(29-11-21-7-25-33-11)19-1-3-37(17(41)31-13-23-9-27-35-13)5-6-38(18(42)32-14-24-10-28-36-14)4-2-20-16(40)30-12-22-8-26-34-12/h7-10H,1-6H2,(H2,23,27,31,35,41)(H2,24,28,32,36,42)(H3,19,21,25,29,33,39)(H3,20,22,26,30,34,40)
InChIKeyUFYBIAOKPWJQEQ-UHFFFAOYSA-N
MW586.54 g/mol
LogP-1.83
Rot. Bonds13

About 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

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 (PubChem CID 59248685) has the molecular formula C18H26N20O4 and a molecular weight of 586.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID59248685
Molecular FormulaC18H26N20O4
Molecular Weight586.54 g/mol
Exact Mass586.24
IUPAC Name3-(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
SMILESO=C(NCCN(CCN(CCNC(=O)Nc1ncn[nH]1)C(=O)Nc1ncn[nH]1)C(=O)Nc1ncn[nH]1)Nc1ncn[nH]1
InChIInChI=1S/C18H26N20O4/c39-15(29-11-21-7-25-33-11)19-1-3-37(17(41)31-13-23-9-27-35-13)5-6-38(18(42)32-14-24-10-28-36-14)4-2-20-16(40)30-12-22-8-26-34-12/h7-10H,1-6H2,(H2,23,27,31,35,41)(H2,24,28,32,36,42)(H3,19,21,25,29,33,39)(H3,20,22,26,30,34,40)
InChIKeyUFYBIAOKPWJQEQ-UHFFFAOYSA-N
XLogP-1.83
TPSA313.22 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.54
LogP ≤ 5-1.83
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze 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 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-(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCN(CCN(CCNC(=O)Nc1ncn[nH]1)C(=O)Nc1ncn[nH]1)C(=O)Nc1ncn[nH]1)Nc1ncn[nH]1.
What is the InChIKey of 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?
The InChIKey is UFYBIAOKPWJQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N20O4/c39-15(29-11-21-7-25-33-11)19-1-3-37(17(41)31-13-23-9-27-35-13)5-6-38(18(42)32-14-24-10-28-36-14)4-2-20-16(40)30-12-22-8-26-34-12/h7-10H,1-6H2,(H2,23,27,31,35,41)(H2,24,28,32,36,42)(H3,19,21,25,29,33,39)(H3,20,22,26,30,34,40).
What are the key properties of 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?
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 has a molecular weight of 586.54 g/mol, XLogP of -1.83, 13 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59248685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).