1-(2-methylprop-2-enyl)-3-[3-methyl-4-(tetrazol-1-yl)phenyl]urea

C13H16N6O — CID 86802265

IUPAC1-(2-methylprop-2-enyl)-3-[3-methyl-4-(tetrazol-1-yl)phenyl]urea
SMILESC=C(C)CNC(=O)Nc1ccc(-n2cnnn2)c(C)c1
InChIInChI=1S/C13H16N6O/c1-9(2)7-14-13(20)16-11-4-5-12(10(3)6-11)19-8-15-17-18-19/h4-6,8H,1,7H2,2-3H3,(H2,14,16,20)
InChIKeyNYJGLXBXCCKNPR-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.67
Rot. Bonds4

About 1-(2-methylprop-2-enyl)-3-[3-methyl-4-(tetrazol-1-yl)phenyl]urea

1-(2-methylprop-2-enyl)-3-[3-methyl-4-(tetrazol-1-yl)phenyl]urea (PubChem CID 86802265) has the molecular formula C13H16N6O and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-3-[3-methyl-4-(tetrazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-3-[3-methyl-4-(tetrazol-1-yl)phenyl]urea
PubChem CID86802265
Molecular FormulaC13H16N6O
Molecular Weight272.31 g/mol
Exact Mass272.14
IUPAC Name1-(2-methylprop-2-enyl)-3-[3-methyl-4-(tetrazol-1-yl)phenyl]urea
SMILESC=C(C)CNC(=O)Nc1ccc(-n2cnnn2)c(C)c1
InChIInChI=1S/C13H16N6O/c1-9(2)7-14-13(20)16-11-4-5-12(10(3)6-11)19-8-15-17-18-19/h4-6,8H,1,7H2,2-3H3,(H2,14,16,20)
InChIKeyNYJGLXBXCCKNPR-UHFFFAOYSA-N
XLogP1.67
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2-methylprop-2-enyl)-3-[3-methyl-4-(tetrazol-1-yl)phenyl]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-(2-methylprop-2-enyl)-3-[3-methyl-4-(tetrazol-1-yl)phenyl]urea?
The IUPAC name of 1-(2-methylprop-2-enyl)-3-[3-methyl-4-(tetrazol-1-yl)phenyl]urea (CID 86802265) is 1-(2-methylprop-2-enyl)-3-[3-methyl-4-(tetrazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-3-[3-methyl-4-(tetrazol-1-yl)phenyl]urea?
The canonical SMILES for 1-(2-methylprop-2-enyl)-3-[3-methyl-4-(tetrazol-1-yl)phenyl]urea is C=C(C)CNC(=O)Nc1ccc(-n2cnnn2)c(C)c1.
What is the InChIKey of 1-(2-methylprop-2-enyl)-3-[3-methyl-4-(tetrazol-1-yl)phenyl]urea?
The InChIKey is NYJGLXBXCCKNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O/c1-9(2)7-14-13(20)16-11-4-5-12(10(3)6-11)19-8-15-17-18-19/h4-6,8H,1,7H2,2-3H3,(H2,14,16,20).
What are the key properties of 1-(2-methylprop-2-enyl)-3-[3-methyl-4-(tetrazol-1-yl)phenyl]urea?
1-(2-methylprop-2-enyl)-3-[3-methyl-4-(tetrazol-1-yl)phenyl]urea has a molecular weight of 272.31 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-3-[3-methyl-4-(tetrazol-1-yl)phenyl]urea is sourced from PubChem (CID 86802265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).