1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea

C17H14F3N5O — CID 86986978

IUPAC1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCc1nncn1-c1ccccc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3N5O/c18-17(19,20)12-6-8-13(9-7-12)23-16(26)21-10-15-24-22-11-25(15)14-4-2-1-3-5-14/h1-9,11H,10H2,(H2,21,23,26)
InChIKeyZNYQNWHANQOSRN-UHFFFAOYSA-N
MW361.33 g/mol
LogP3.61
Rot. Bonds4

About 1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 86986978) has the molecular formula C17H14F3N5O and a molecular weight of 361.33 g/mol. Its IUPAC name is 1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID86986978
Molecular FormulaC17H14F3N5O
Molecular Weight361.33 g/mol
Exact Mass361.12
IUPAC Name1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCc1nncn1-c1ccccc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3N5O/c18-17(19,20)12-6-8-13(9-7-12)23-16(26)21-10-15-24-22-11-25(15)14-4-2-1-3-5-14/h1-9,11H,10H2,(H2,21,23,26)
InChIKeyZNYQNWHANQOSRN-UHFFFAOYSA-N
XLogP3.61
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 86986978) is 1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(NCc1nncn1-c1ccccc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is ZNYQNWHANQOSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O/c18-17(19,20)12-6-8-13(9-7-12)23-16(26)21-10-15-24-22-11-25(15)14-4-2-1-3-5-14/h1-9,11H,10H2,(H2,21,23,26).
What are the key properties of 1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 361.33 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 86986978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).