1-[4-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

C20H21F4N5O — CID 145136865

IUPAC1-[4-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCN1NC(CCCF)=CN1c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H21F4N5O/c1-28-27-15(5-4-12-21)13-29(28)16-10-8-14(9-11-16)25-19(30)26-18-7-3-2-6-17(18)20(22,23)24/h2-3,6-11,13,27H,4-5,12H2,1H3,(H2,25,26,30)
InChIKeyAUSGXKRBERKZGB-UHFFFAOYSA-N
MW423.41 g/mol
LogP5.11
Rot. Bonds6

About 1-[4-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[4-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 145136865) has the molecular formula C20H21F4N5O and a molecular weight of 423.41 g/mol. Its IUPAC name is 1-[4-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID145136865
Molecular FormulaC20H21F4N5O
Molecular Weight423.41 g/mol
Exact Mass423.17
IUPAC Name1-[4-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCN1NC(CCCF)=CN1c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C20H21F4N5O/c1-28-27-15(5-4-12-21)13-29(28)16-10-8-14(9-11-16)25-19(30)26-18-7-3-2-6-17(18)20(22,23)24/h2-3,6-11,13,27H,4-5,12H2,1H3,(H2,25,26,30)
InChIKeyAUSGXKRBERKZGB-UHFFFAOYSA-N
XLogP5.11
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.41
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 145136865) is 1-[4-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is CN1NC(CCCF)=CN1c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is AUSGXKRBERKZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N5O/c1-28-27-15(5-4-12-21)13-29(28)16-10-8-14(9-11-16)25-19(30)26-18-7-3-2-6-17(18)20(22,23)24/h2-3,6-11,13,27H,4-5,12H2,1H3,(H2,25,26,30).
What are the key properties of 1-[4-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 423.41 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 145136865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).