1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(tetrazol-1-yl)phenyl]methyl]urea

C16H12ClF3N6O — CID 11153699

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(tetrazol-1-yl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(-n2cnnn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H12ClF3N6O/c17-14-5-4-11(7-13(14)16(18,19)20)23-15(27)21-8-10-2-1-3-12(6-10)26-9-22-24-25-26/h1-7,9H,8H2,(H2,21,23,27)
InChIKeyHDLGBOVDFFLVSQ-UHFFFAOYSA-N
MW396.76 g/mol
LogP3.66
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(tetrazol-1-yl)phenyl]methyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(tetrazol-1-yl)phenyl]methyl]urea (PubChem CID 11153699) has the molecular formula C16H12ClF3N6O and a molecular weight of 396.76 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(tetrazol-1-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(tetrazol-1-yl)phenyl]methyl]urea
PubChem CID11153699
Molecular FormulaC16H12ClF3N6O
Molecular Weight396.76 g/mol
Exact Mass396.07
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(tetrazol-1-yl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(-n2cnnn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H12ClF3N6O/c17-14-5-4-11(7-13(14)16(18,19)20)23-15(27)21-8-10-2-1-3-12(6-10)26-9-22-24-25-26/h1-7,9H,8H2,(H2,21,23,27)
InChIKeyHDLGBOVDFFLVSQ-UHFFFAOYSA-N
XLogP3.66
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.76
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(tetrazol-1-yl)phenyl]methyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(tetrazol-1-yl)phenyl]methyl]urea (CID 11153699) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(tetrazol-1-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(tetrazol-1-yl)phenyl]methyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(tetrazol-1-yl)phenyl]methyl]urea is O=C(NCc1cccc(-n2cnnn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(tetrazol-1-yl)phenyl]methyl]urea?
The InChIKey is HDLGBOVDFFLVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N6O/c17-14-5-4-11(7-13(14)16(18,19)20)23-15(27)21-8-10-2-1-3-12(6-10)26-9-22-24-25-26/h1-7,9H,8H2,(H2,21,23,27).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(tetrazol-1-yl)phenyl]methyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(tetrazol-1-yl)phenyl]methyl]urea has a molecular weight of 396.76 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(tetrazol-1-yl)phenyl]methyl]urea is sourced from PubChem (CID 11153699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).