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

C21H35N19O5 — CID 59248650

IUPAC1,1-bis[2-[2-(methylcarbamoylamino)ethyl-(1H-1,2,4-triazol-5-ylcarbamoyl)amino]ethyl]-3-(1H-1,2,4-triazol-5-yl)urea
SMILESCNC(=O)NCCN(CCN(CCN(CCNC(=O)NC)C(=O)Nc1ncn[nH]1)C(=O)Nc1ncn[nH]1)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C21H35N19O5/c1-22-17(41)24-3-5-38(19(43)32-14-26-11-29-35-14)7-9-40(21(45)34-16-28-13-31-37-16)10-8-39(6-4-25-18(42)23-2)20(44)33-15-27-12-30-36-15/h11-13H,3-10H2,1-2H3,(H2,22,24,41)(H2,23,25,42)(H2,26,29,32,35,43)(H2,27,30,33,36,44)(H2,28,31,34,37,45)
InChIKeyRCOKJSCRFOUVKW-UHFFFAOYSA-N
MW633.64 g/mol
LogP-2.20
Rot. Bonds15

About 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

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 (PubChem CID 59248650) has the molecular formula C21H35N19O5 and a molecular weight of 633.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1-bis[2-[2-(methylcarbamoylamino)ethyl-(1H-1,2,4-triazol-5-ylcarbamoyl)amino]ethyl]-3-(1H-1,2,4-triazol-5-yl)urea
PubChem CID59248650
Molecular FormulaC21H35N19O5
Molecular Weight633.64 g/mol
Exact Mass633.31
IUPAC Name1,1-bis[2-[2-(methylcarbamoylamino)ethyl-(1H-1,2,4-triazol-5-ylcarbamoyl)amino]ethyl]-3-(1H-1,2,4-triazol-5-yl)urea
SMILESCNC(=O)NCCN(CCN(CCN(CCNC(=O)NC)C(=O)Nc1ncn[nH]1)C(=O)Nc1ncn[nH]1)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C21H35N19O5/c1-22-17(41)24-3-5-38(19(43)32-14-26-11-29-35-14)7-9-40(21(45)34-16-28-13-31-37-16)10-8-39(6-4-25-18(42)23-2)20(44)33-15-27-12-30-36-15/h11-13H,3-10H2,1-2H3,(H2,22,24,41)(H2,23,25,42)(H2,26,29,32,35,43)(H2,27,30,33,36,44)(H2,28,31,34,37,45)
InChIKeyRCOKJSCRFOUVKW-UHFFFAOYSA-N
XLogP-2.20
TPSA303.99 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.64
LogP ≤ 5-2.20
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Analyze 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 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
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
1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea
CID 59248686

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)NCCN(CCN(CCN(CCNC(=O)NC)C(=O)Nc1ncn[nH]1)C(=O)Nc1ncn[nH]1)C(=O)Nc1ncn[nH]1.
What is the InChIKey of 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?
The InChIKey is RCOKJSCRFOUVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N19O5/c1-22-17(41)24-3-5-38(19(43)32-14-26-11-29-35-14)7-9-40(21(45)34-16-28-13-31-37-16)10-8-39(6-4-25-18(42)23-2)20(44)33-15-27-12-30-36-15/h11-13H,3-10H2,1-2H3,(H2,22,24,41)(H2,23,25,42)(H2,26,29,32,35,43)(H2,27,30,33,36,44)(H2,28,31,34,37,45).
What are the key properties of 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?
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 has a molecular weight of 633.64 g/mol, XLogP of -2.20, 15 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59248650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).