1-(3-methylbut-2-enyl)-3-(2-methyl-1,2,4-triazol-3-yl)urea

C9H15N5O — CID 99836088

IUPAC1-(3-methylbut-2-enyl)-3-(2-methyl-1,2,4-triazol-3-yl)urea
SMILESCC(C)=CCNC(=O)Nc1ncnn1C
InChIInChI=1S/C9H15N5O/c1-7(2)4-5-10-9(15)13-8-11-6-12-14(8)3/h4,6H,5H2,1-3H3,(H2,10,11,12,13,15)
InChIKeyMDGXSLLJKBDEDP-UHFFFAOYSA-N
MW209.25 g/mol
LogP0.90
Rot. Bonds3

About 1-(3-methylbut-2-enyl)-3-(2-methyl-1,2,4-triazol-3-yl)urea

1-(3-methylbut-2-enyl)-3-(2-methyl-1,2,4-triazol-3-yl)urea (PubChem CID 99836088) has the molecular formula C9H15N5O and a molecular weight of 209.25 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-3-(2-methyl-1,2,4-triazol-3-yl)urea.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)-3-(2-methyl-1,2,4-triazol-3-yl)urea
PubChem CID99836088
Molecular FormulaC9H15N5O
Molecular Weight209.25 g/mol
Exact Mass209.13
IUPAC Name1-(3-methylbut-2-enyl)-3-(2-methyl-1,2,4-triazol-3-yl)urea
SMILESCC(C)=CCNC(=O)Nc1ncnn1C
InChIInChI=1S/C9H15N5O/c1-7(2)4-5-10-9(15)13-8-11-6-12-14(8)3/h4,6H,5H2,1-3H3,(H2,10,11,12,13,15)
InChIKeyMDGXSLLJKBDEDP-UHFFFAOYSA-N
XLogP0.90
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enyl)-3-(2-methyl-1,2,4-triazol-3-yl)urea?
The IUPAC name of 1-(3-methylbut-2-enyl)-3-(2-methyl-1,2,4-triazol-3-yl)urea (CID 99836088) is 1-(3-methylbut-2-enyl)-3-(2-methyl-1,2,4-triazol-3-yl)urea.
What is the SMILES notation for 1-(3-methylbut-2-enyl)-3-(2-methyl-1,2,4-triazol-3-yl)urea?
The canonical SMILES for 1-(3-methylbut-2-enyl)-3-(2-methyl-1,2,4-triazol-3-yl)urea is CC(C)=CCNC(=O)Nc1ncnn1C.
What is the InChIKey of 1-(3-methylbut-2-enyl)-3-(2-methyl-1,2,4-triazol-3-yl)urea?
The InChIKey is MDGXSLLJKBDEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O/c1-7(2)4-5-10-9(15)13-8-11-6-12-14(8)3/h4,6H,5H2,1-3H3,(H2,10,11,12,13,15).
What are the key properties of 1-(3-methylbut-2-enyl)-3-(2-methyl-1,2,4-triazol-3-yl)urea?
1-(3-methylbut-2-enyl)-3-(2-methyl-1,2,4-triazol-3-yl)urea has a molecular weight of 209.25 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)-3-(2-methyl-1,2,4-triazol-3-yl)urea is sourced from PubChem (CID 99836088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).