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

C21H24N10O — CID 169041678

IUPAC1,3-bis[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea
SMILESCc1ccc(-n2nnnc2CNC(=O)NCc2nnnn2-c2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C21H24N10O/c1-13-5-7-17(9-15(13)3)30-19(24-26-28-30)11-22-21(32)23-12-20-25-27-29-31(20)18-8-6-14(2)16(4)10-18/h5-10H,11-12H2,1-4H3,(H2,22,23,32)
InChIKeyTWTGKVPRTJNPIA-UHFFFAOYSA-N
MW432.49 g/mol
LogP1.87
Rot. Bonds6

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

1,3-bis[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea (PubChem CID 169041678) has the molecular formula C21H24N10O and a molecular weight of 432.49 g/mol. Its IUPAC name is 1,3-bis[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1,3-bis[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea
PubChem CID169041678
Molecular FormulaC21H24N10O
Molecular Weight432.49 g/mol
Exact Mass432.21
IUPAC Name1,3-bis[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea
SMILESCc1ccc(-n2nnnc2CNC(=O)NCc2nnnn2-c2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C21H24N10O/c1-13-5-7-17(9-15(13)3)30-19(24-26-28-30)11-22-21(32)23-12-20-25-27-29-31(20)18-8-6-14(2)16(4)10-18/h5-10H,11-12H2,1-4H3,(H2,22,23,32)
InChIKeyTWTGKVPRTJNPIA-UHFFFAOYSA-N
XLogP1.87
TPSA128.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-{[1-(3,4-Dimethylphenyl)-1H-1,2,3,4-tetrazol-5-YL]methyl}-2,2-dimethylpropanamide
CID 16030168
N-((1-(3,4-dimethylphenyl)-1H-tetrazol-5-yl)methyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 16030217
N-((1-(3,4-dimethylphenyl)-1H-tetrazol-5-yl)methyl)-5-oxo-1-(p-tolyl)pyrrolidine-3-carboxamide
CID 16030221
N-{[1-(3,4-dimethylphenyl)-1H-1,2,3,4-tetrazol-5-yl]methyl}-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 16799168
N-{[1-(3,4-dimethylphenyl)-1H-1,2,3,4-tetraazol-5-yl]methyl}-2-methylpropanamide
CID 7216944
N-{[1-(3,4-Dimethylphenyl)-1H-1,2,3,4-tetrazol-5-YL]methyl}benzamide
CID 7216953
N-{[1-(3,4-Dimethylphenyl)-1H-1,2,3,4-tetrazol-5-YL]methyl}-2-methylbenzamide
CID 7216954
N-{[1-(3,4-Dimethylphenyl)-1H-1,2,3,4-tetrazol-5-YL]methyl}-4-fluorobenzamide
CID 16030197
1-(3,4-Dimethylphenyl)-N-{[1-(3,4-dimethylphenyl)-1H-1,2,3,4-tetrazol-5-YL]methyl}-5-oxopyrrolidine-3-carboxamide
CID 16030225
N-{[1-(3,4-Dimethylphenyl)-1H-1,2,3,4-tetrazol-5-YL]methyl}-4-methylbenzamide
CID 7216958
N-((1-(3,4-dimethylphenyl)-1H-tetrazol-5-yl)methyl)-2-fluorobenzamide
CID 16030195
1-cyclohexyl-3-((1-(3,4-dimethylphenyl)-1H-tetrazol-5-yl)methyl)urea
CID 18565879

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea?
The IUPAC name of 1,3-bis[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea (CID 169041678) is 1,3-bis[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea.
What is the SMILES notation for 1,3-bis[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea?
The canonical SMILES for 1,3-bis[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea is Cc1ccc(-n2nnnc2CNC(=O)NCc2nnnn2-c2ccc(C)c(C)c2)cc1C.
What is the InChIKey of 1,3-bis[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea?
The InChIKey is TWTGKVPRTJNPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N10O/c1-13-5-7-17(9-15(13)3)30-19(24-26-28-30)11-22-21(32)23-12-20-25-27-29-31(20)18-8-6-14(2)16(4)10-18/h5-10H,11-12H2,1-4H3,(H2,22,23,32).
What are the key properties of 1,3-bis[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea?
1,3-bis[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea has a molecular weight of 432.49 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]urea is sourced from PubChem (CID 169041678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).