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

C13H19N15O3 — CID 59248655

IUPAC3-(1H-1,2,4-triazol-5-yl)-1,1-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]urea
SMILESO=C(NCCN(CCNC(=O)Nc1ncn[nH]1)C(=O)Nc1ncn[nH]1)Nc1ncn[nH]1
InChIInChI=1S/C13H19N15O3/c29-11(22-8-16-5-19-25-8)14-1-3-28(13(31)24-10-18-7-21-27-10)4-2-15-12(30)23-9-17-6-20-26-9/h5-7H,1-4H2,(H2,18,21,24,27,31)(H3,14,16,19,22,25,29)(H3,15,17,20,23,26,30)
InChIKeyJXNMIUBFFFPBFY-UHFFFAOYSA-N
MW433.40 g/mol
LogP-1.48
Rot. Bonds9

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

3-(1H-1,2,4-triazol-5-yl)-1,1-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]urea (PubChem CID 59248655) has the molecular formula C13H19N15O3 and a molecular weight of 433.40 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-yl)-1,1-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]urea.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-yl)-1,1-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]urea
PubChem CID59248655
Molecular FormulaC13H19N15O3
Molecular Weight433.40 g/mol
Exact Mass433.18
IUPAC Name3-(1H-1,2,4-triazol-5-yl)-1,1-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]urea
SMILESO=C(NCCN(CCNC(=O)Nc1ncn[nH]1)C(=O)Nc1ncn[nH]1)Nc1ncn[nH]1
InChIInChI=1S/C13H19N15O3/c29-11(22-8-16-5-19-25-8)14-1-3-28(13(31)24-10-18-7-21-27-10)4-2-15-12(30)23-9-17-6-20-26-9/h5-7H,1-4H2,(H2,18,21,24,27,31)(H3,14,16,19,22,25,29)(H3,15,17,20,23,26,30)
InChIKeyJXNMIUBFFFPBFY-UHFFFAOYSA-N
XLogP-1.48
TPSA239.31 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.40
LogP ≤ 5-1.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Related Compounds

1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)butyl]urea
CID 57646315
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
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
1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea
CID 59248686
1-(1H-1,2,4-triazol-5-yl)-3-[1-(1H-1,2,4-triazol-5-ylcarbamoylamino)butyl]urea
CID 89191622
N-(1H-1,2,4-triazol-3-yl)(2-oxoimidazolidinyl)carboxamide
CID 1285966

Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-yl)-1,1-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]urea?
The IUPAC name of 3-(1H-1,2,4-triazol-5-yl)-1,1-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]urea (CID 59248655) is 3-(1H-1,2,4-triazol-5-yl)-1,1-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]urea.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-yl)-1,1-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]urea?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-yl)-1,1-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]urea is O=C(NCCN(CCNC(=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)-1,1-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]urea?
The InChIKey is JXNMIUBFFFPBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N15O3/c29-11(22-8-16-5-19-25-8)14-1-3-28(13(31)24-10-18-7-21-27-10)4-2-15-12(30)23-9-17-6-20-26-9/h5-7H,1-4H2,(H2,18,21,24,27,31)(H3,14,16,19,22,25,29)(H3,15,17,20,23,26,30).
What are the key properties of 3-(1H-1,2,4-triazol-5-yl)-1,1-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]urea?
3-(1H-1,2,4-triazol-5-yl)-1,1-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]urea has a molecular weight of 433.40 g/mol, XLogP of -1.48, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-yl)-1,1-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]urea is sourced from PubChem (CID 59248655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).