3-(1-butyltetrazol-5-yl)-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea

C13H22N8O2 — CID 46996317

IUPAC3-(1-butyltetrazol-5-yl)-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea
SMILESCCCCn1nnnc1NC(=O)N(C)Cc1noc(C(C)C)n1
InChIInChI=1S/C13H22N8O2/c1-5-6-7-21-12(16-18-19-21)15-13(22)20(4)8-10-14-11(9(2)3)23-17-10/h9H,5-8H2,1-4H3,(H,15,16,19,22)
InChIKeyUNEZQIYDXNDKEJ-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.64
Rot. Bonds7

About 3-(1-butyltetrazol-5-yl)-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea

3-(1-butyltetrazol-5-yl)-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea (PubChem CID 46996317) has the molecular formula C13H22N8O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-(1-butyltetrazol-5-yl)-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea.

Molecular Properties

Compound Name3-(1-butyltetrazol-5-yl)-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea
PubChem CID46996317
Molecular FormulaC13H22N8O2
Molecular Weight322.37 g/mol
Exact Mass322.19
IUPAC Name3-(1-butyltetrazol-5-yl)-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea
SMILESCCCCn1nnnc1NC(=O)N(C)Cc1noc(C(C)C)n1
InChIInChI=1S/C13H22N8O2/c1-5-6-7-21-12(16-18-19-21)15-13(22)20(4)8-10-14-11(9(2)3)23-17-10/h9H,5-8H2,1-4H3,(H,15,16,19,22)
InChIKeyUNEZQIYDXNDKEJ-UHFFFAOYSA-N
XLogP1.64
TPSA114.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(1-butyltetrazol-5-yl)-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]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 3-(1-butyltetrazol-5-yl)-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea?
The IUPAC name of 3-(1-butyltetrazol-5-yl)-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea (CID 46996317) is 3-(1-butyltetrazol-5-yl)-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea.
What is the SMILES notation for 3-(1-butyltetrazol-5-yl)-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea?
The canonical SMILES for 3-(1-butyltetrazol-5-yl)-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea is CCCCn1nnnc1NC(=O)N(C)Cc1noc(C(C)C)n1.
What is the InChIKey of 3-(1-butyltetrazol-5-yl)-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea?
The InChIKey is UNEZQIYDXNDKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N8O2/c1-5-6-7-21-12(16-18-19-21)15-13(22)20(4)8-10-14-11(9(2)3)23-17-10/h9H,5-8H2,1-4H3,(H,15,16,19,22).
What are the key properties of 3-(1-butyltetrazol-5-yl)-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea?
3-(1-butyltetrazol-5-yl)-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea has a molecular weight of 322.37 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyltetrazol-5-yl)-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea is sourced from PubChem (CID 46996317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).