1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(2-phenylethyl)urea

C17H16F2N6O — CID 18566091

IUPAC1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)NCc1nnnn1-c1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N6O/c18-14-7-6-13(10-15(14)19)25-16(22-23-24-25)11-21-17(26)20-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H2,20,21,26)
InChIKeyRTEFVSROZNYKTN-UHFFFAOYSA-N
MW358.35 g/mol
LogP1.98
Rot. Bonds6

About 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(2-phenylethyl)urea

1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(2-phenylethyl)urea (PubChem CID 18566091) has the molecular formula C17H16F2N6O and a molecular weight of 358.35 g/mol. Its IUPAC name is 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(2-phenylethyl)urea
PubChem CID18566091
Molecular FormulaC17H16F2N6O
Molecular Weight358.35 g/mol
Exact Mass358.14
IUPAC Name1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)NCc1nnnn1-c1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N6O/c18-14-7-6-13(10-15(14)19)25-16(22-23-24-25)11-21-17(26)20-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H2,20,21,26)
InChIKeyRTEFVSROZNYKTN-UHFFFAOYSA-N
XLogP1.98
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(2-phenylethyl)urea?
The IUPAC name of 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(2-phenylethyl)urea (CID 18566091) is 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(2-phenylethyl)urea is O=C(NCCc1ccccc1)NCc1nnnn1-c1ccc(F)c(F)c1.
What is the InChIKey of 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(2-phenylethyl)urea?
The InChIKey is RTEFVSROZNYKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O/c18-14-7-6-13(10-15(14)19)25-16(22-23-24-25)11-21-17(26)20-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H2,20,21,26).
What are the key properties of 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(2-phenylethyl)urea?
1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(2-phenylethyl)urea has a molecular weight of 358.35 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(2-phenylethyl)urea is sourced from PubChem (CID 18566091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).