1-[4-amino-2-(2H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C15H12F3N7O — CID 10270057

IUPAC1-[4-amino-2-(2H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C15H12F3N7O/c16-15(17,18)8-2-1-3-10(6-8)20-14(26)21-12-5-4-9(19)7-11(12)13-22-24-25-23-13/h1-7H,19H2,(H2,20,21,26)(H,22,23,24,25)
InChIKeyBPCFJBRTDTXFJE-UHFFFAOYSA-N
MW363.30 g/mol
LogP3.11
Rot. Bonds3

About 1-[4-amino-2-(2H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-amino-2-(2H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 10270057) has the molecular formula C15H12F3N7O and a molecular weight of 363.30 g/mol. Its IUPAC name is 1-[4-amino-2-(2H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-amino-2-(2H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID10270057
Molecular FormulaC15H12F3N7O
Molecular Weight363.30 g/mol
Exact Mass363.11
IUPAC Name1-[4-amino-2-(2H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C15H12F3N7O/c16-15(17,18)8-2-1-3-10(6-8)20-14(26)21-12-5-4-9(19)7-11(12)13-22-24-25-23-13/h1-7H,19H2,(H2,20,21,26)(H,22,23,24,25)
InChIKeyBPCFJBRTDTXFJE-UHFFFAOYSA-N
XLogP3.11
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(2H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-amino-2-(2H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 10270057) is 1-[4-amino-2-(2H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-amino-2-(2H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-amino-2-(2H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Nc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c(-c2nn[nH]n2)c1.
What is the InChIKey of 1-[4-amino-2-(2H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is BPCFJBRTDTXFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N7O/c16-15(17,18)8-2-1-3-10(6-8)20-14(26)21-12-5-4-9(19)7-11(12)13-22-24-25-23-13/h1-7H,19H2,(H2,20,21,26)(H,22,23,24,25).
What are the key properties of 1-[4-amino-2-(2H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-amino-2-(2H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 363.30 g/mol, XLogP of 3.11, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(2H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10270057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).