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

C17H13F4N5O — CID 122455328

IUPAC1-[4-[4-(fluoromethyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(-n2cc(CF)nn2)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H13F4N5O/c18-9-12-10-26(25-24-12)13-7-5-11(6-8-13)22-16(27)23-15-4-2-1-3-14(15)17(19,20)21/h1-8,10H,9H2,(H2,22,23,27)
InChIKeyDHOOSJWZEYJNCA-UHFFFAOYSA-N
MW379.32 g/mol
LogP4.40
Rot. Bonds4

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

1-[4-[4-(fluoromethyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 122455328) has the molecular formula C17H13F4N5O and a molecular weight of 379.32 g/mol. Its IUPAC name is 1-[4-[4-(fluoromethyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-(fluoromethyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID122455328
Molecular FormulaC17H13F4N5O
Molecular Weight379.32 g/mol
Exact Mass379.11
IUPAC Name1-[4-[4-(fluoromethyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(-n2cc(CF)nn2)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H13F4N5O/c18-9-12-10-26(25-24-12)13-7-5-11(6-8-13)22-16(27)23-15-4-2-1-3-14(15)17(19,20)21/h1-8,10H,9H2,(H2,22,23,27)
InChIKeyDHOOSJWZEYJNCA-UHFFFAOYSA-N
XLogP4.40
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(fluoromethyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-(fluoromethyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 122455328) is 1-[4-[4-(fluoromethyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-(fluoromethyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-(fluoromethyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(-n2cc(CF)nn2)cc1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[4-[4-(fluoromethyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is DHOOSJWZEYJNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N5O/c18-9-12-10-26(25-24-12)13-7-5-11(6-8-13)22-16(27)23-15-4-2-1-3-14(15)17(19,20)21/h1-8,10H,9H2,(H2,22,23,27).
What are the key properties of 1-[4-[4-(fluoromethyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-[4-(fluoromethyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 379.32 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(fluoromethyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122455328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).