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

C11H21N9O3 — CID 59248686

IUPAC1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea
SMILESCNC(=O)NCCN(CCNC(=O)NC)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C11H21N9O3/c1-12-9(21)14-3-5-20(6-4-15-10(22)13-2)11(23)18-8-16-7-17-19-8/h7H,3-6H2,1-2H3,(H2,12,14,21)(H2,13,15,22)(H2,16,17,18,19,23)
InChIKeyDGODJPWJSOAHNP-UHFFFAOYSA-N
MW327.35 g/mol
LogP-1.50
Rot. Bonds7

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

1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea (PubChem CID 59248686) has the molecular formula C11H21N9O3 and a molecular weight of 327.35 g/mol. Its IUPAC name is 1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea.

Molecular Properties

Compound Name1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea
PubChem CID59248686
Molecular FormulaC11H21N9O3
Molecular Weight327.35 g/mol
Exact Mass327.18
IUPAC Name1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea
SMILESCNC(=O)NCCN(CCNC(=O)NC)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C11H21N9O3/c1-12-9(21)14-3-5-20(6-4-15-10(22)13-2)11(23)18-8-16-7-17-19-8/h7H,3-6H2,1-2H3,(H2,12,14,21)(H2,13,15,22)(H2,16,17,18,19,23)
InChIKeyDGODJPWJSOAHNP-UHFFFAOYSA-N
XLogP-1.50
TPSA156.17 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.35
LogP ≤ 5-1.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea?
The IUPAC name of 1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea (CID 59248686) is 1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea.
What is the SMILES notation for 1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea?
The canonical SMILES for 1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea is CNC(=O)NCCN(CCNC(=O)NC)C(=O)Nc1ncn[nH]1.
What is the InChIKey of 1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea?
The InChIKey is DGODJPWJSOAHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N9O3/c1-12-9(21)14-3-5-20(6-4-15-10(22)13-2)11(23)18-8-16-7-17-19-8/h7H,3-6H2,1-2H3,(H2,12,14,21)(H2,13,15,22)(H2,16,17,18,19,23).
What are the key properties of 1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea?
1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea has a molecular weight of 327.35 g/mol, XLogP of -1.50, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea is sourced from PubChem (CID 59248686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).