1-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C16H13F3N6O2 — CID 71791004

IUPAC1-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1nnn(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1=O
InChIInChI=1S/C16H13F3N6O2/c1-24-15(27)25(23-22-24)13-7-5-11(6-8-13)20-14(26)21-12-4-2-3-10(9-12)16(17,18)19/h2-9H,1H3,(H2,20,21,26)
InChIKeyDOUQBWWLRROWJI-UHFFFAOYSA-N
MW378.31 g/mol
LogP2.63
Rot. Bonds3

About 1-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 71791004) has the molecular formula C16H13F3N6O2 and a molecular weight of 378.31 g/mol. Its IUPAC name is 1-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID71791004
Molecular FormulaC16H13F3N6O2
Molecular Weight378.31 g/mol
Exact Mass378.11
IUPAC Name1-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1nnn(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1=O
InChIInChI=1S/C16H13F3N6O2/c1-24-15(27)25(23-22-24)13-7-5-11(6-8-13)20-14(26)21-12-4-2-3-10(9-12)16(17,18)19/h2-9H,1H3,(H2,20,21,26)
InChIKeyDOUQBWWLRROWJI-UHFFFAOYSA-N
XLogP2.63
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 71791004) is 1-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cn1nnn(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1=O.
What is the InChIKey of 1-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is DOUQBWWLRROWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6O2/c1-24-15(27)25(23-22-24)13-7-5-11(6-8-13)20-14(26)21-12-4-2-3-10(9-12)16(17,18)19/h2-9H,1H3,(H2,20,21,26).
What are the key properties of 1-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 378.31 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methyl-5-oxotetrazol-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71791004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).