1-tert-butyl-3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea

C15H22N6O — CID 18565878

IUPAC1-tert-butyl-3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea
SMILESCc1ccc(-n2nnnc2CNC(=O)NC(C)(C)C)cc1C
InChIInChI=1S/C15H22N6O/c1-10-6-7-12(8-11(10)2)21-13(18-19-20-21)9-16-14(22)17-15(3,4)5/h6-8H,9H2,1-5H3,(H2,16,17,22)
InChIKeyFTOJBALCTWZQGM-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.88
Rot. Bonds3

About 1-tert-butyl-3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea

1-tert-butyl-3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea (PubChem CID 18565878) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-tert-butyl-3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea
PubChem CID18565878
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name1-tert-butyl-3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea
SMILESCc1ccc(-n2nnnc2CNC(=O)NC(C)(C)C)cc1C
InChIInChI=1S/C15H22N6O/c1-10-6-7-12(8-11(10)2)21-13(18-19-20-21)9-16-14(22)17-15(3,4)5/h6-8H,9H2,1-5H3,(H2,16,17,22)
InChIKeyFTOJBALCTWZQGM-UHFFFAOYSA-N
XLogP1.88
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea?
The IUPAC name of 1-tert-butyl-3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea (CID 18565878) is 1-tert-butyl-3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea is Cc1ccc(-n2nnnc2CNC(=O)NC(C)(C)C)cc1C.
What is the InChIKey of 1-tert-butyl-3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea?
The InChIKey is FTOJBALCTWZQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O/c1-10-6-7-12(8-11(10)2)21-13(18-19-20-21)9-16-14(22)17-15(3,4)5/h6-8H,9H2,1-5H3,(H2,16,17,22).
What are the key properties of 1-tert-butyl-3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea?
1-tert-butyl-3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea has a molecular weight of 302.38 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea is sourced from PubChem (CID 18565878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).