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

C18H16F3N5O — CID 3232160

IUPAC1-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(-c2n[nH]c(CNC(=O)Nc3ccccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C18H16F3N5O/c1-11-6-8-12(9-7-11)16-24-15(25-26-16)10-22-17(27)23-14-5-3-2-4-13(14)18(19,20)21/h2-9H,10H2,1H3,(H2,22,23,27)(H,24,25,26)
InChIKeyVYJNZXWHXFJKQA-UHFFFAOYSA-N
MW375.35 g/mol
LogP4.12
Rot. Bonds4

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

1-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 3232160) has the molecular formula C18H16F3N5O and a molecular weight of 375.35 g/mol. Its IUPAC name is 1-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID3232160
Molecular FormulaC18H16F3N5O
Molecular Weight375.35 g/mol
Exact Mass375.13
IUPAC Name1-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(-c2n[nH]c(CNC(=O)Nc3ccccc3C(F)(F)F)n2)cc1
InChIInChI=1S/C18H16F3N5O/c1-11-6-8-12(9-7-11)16-24-15(25-26-16)10-22-17(27)23-14-5-3-2-4-13(14)18(19,20)21/h2-9H,10H2,1H3,(H2,22,23,27)(H,24,25,26)
InChIKeyVYJNZXWHXFJKQA-UHFFFAOYSA-N
XLogP4.12
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 3232160) is 1-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea is Cc1ccc(-c2n[nH]c(CNC(=O)Nc3ccccc3C(F)(F)F)n2)cc1.
What is the InChIKey of 1-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is VYJNZXWHXFJKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O/c1-11-6-8-12(9-7-11)16-24-15(25-26-16)10-22-17(27)23-14-5-3-2-4-13(14)18(19,20)21/h2-9H,10H2,1H3,(H2,22,23,27)(H,24,25,26).
What are the key properties of 1-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 375.35 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3232160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).