1-(4-tert-butylphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea

C19H21FN6O — CID 18566028

IUPAC1-(4-tert-butylphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NCc2nnnn2-c2cccc(F)c2)cc1
InChIInChI=1S/C19H21FN6O/c1-19(2,3)13-7-9-15(10-8-13)22-18(27)21-12-17-23-24-25-26(17)16-6-4-5-14(20)11-16/h4-11H,12H2,1-3H3,(H2,21,22,27)
InChIKeyXXSFMRBGHYZFCA-UHFFFAOYSA-N
MW368.42 g/mol
LogP3.42
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea

1-(4-tert-butylphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea (PubChem CID 18566028) has the molecular formula C19H21FN6O and a molecular weight of 368.42 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea
PubChem CID18566028
Molecular FormulaC19H21FN6O
Molecular Weight368.42 g/mol
Exact Mass368.18
IUPAC Name1-(4-tert-butylphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NCc2nnnn2-c2cccc(F)c2)cc1
InChIInChI=1S/C19H21FN6O/c1-19(2,3)13-7-9-15(10-8-13)22-18(27)21-12-17-23-24-25-26(17)16-6-4-5-14(20)11-16/h4-11H,12H2,1-3H3,(H2,21,22,27)
InChIKeyXXSFMRBGHYZFCA-UHFFFAOYSA-N
XLogP3.42
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea (CID 18566028) is 1-(4-tert-butylphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea is CC(C)(C)c1ccc(NC(=O)NCc2nnnn2-c2cccc(F)c2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea?
The InChIKey is XXSFMRBGHYZFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O/c1-19(2,3)13-7-9-15(10-8-13)22-18(27)21-12-17-23-24-25-26(17)16-6-4-5-14(20)11-16/h4-11H,12H2,1-3H3,(H2,21,22,27).
What are the key properties of 1-(4-tert-butylphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea?
1-(4-tert-butylphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea has a molecular weight of 368.42 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]urea is sourced from PubChem (CID 18566028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).