1-(3-methylphenyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea

C16H14F3N5O — CID 31770733

IUPAC1-(3-methylphenyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea
SMILESCc1cccc(NC(=O)NCc2nnc3ccc(C(F)(F)F)cn23)c1
InChIInChI=1S/C16H14F3N5O/c1-10-3-2-4-12(7-10)21-15(25)20-8-14-23-22-13-6-5-11(9-24(13)14)16(17,18)19/h2-7,9H,8H2,1H3,(H2,20,21,25)
InChIKeyKEFWABFGJSNWSZ-UHFFFAOYSA-N
MW349.32 g/mol
LogP3.38
Rot. Bonds3

About 1-(3-methylphenyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea

1-(3-methylphenyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea (PubChem CID 31770733) has the molecular formula C16H14F3N5O and a molecular weight of 349.32 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea
PubChem CID31770733
Molecular FormulaC16H14F3N5O
Molecular Weight349.32 g/mol
Exact Mass349.12
IUPAC Name1-(3-methylphenyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea
SMILESCc1cccc(NC(=O)NCc2nnc3ccc(C(F)(F)F)cn23)c1
InChIInChI=1S/C16H14F3N5O/c1-10-3-2-4-12(7-10)21-15(25)20-8-14-23-22-13-6-5-11(9-24(13)14)16(17,18)19/h2-7,9H,8H2,1H3,(H2,20,21,25)
InChIKeyKEFWABFGJSNWSZ-UHFFFAOYSA-N
XLogP3.38
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3-methylphenyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea with MolForge

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Related Compounds

3,5-bis(trifluoromethyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
CID 16571785
4,5-dimethyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]thiophene-2-carboxamide
CID 51111299
2-methyl-3-nitro-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
CID 16960785
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-methylphenyl)urea
CID 17463126
3,5-dimethyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-1,2-oxazole-4-carboxamide
CID 18100268
3,3-dicyclopropyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]prop-2-enamide
CID 71890557
2-(4-phenylphenyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
CID 24523382
2-bromo-5-fluoro-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
CID 18228112
(2S)-2-phenyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamino]acetamide
CID 33480155
4-(methylsulfonylmethyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
CID 24523423
3-(2,3-dichlorophenyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propanamide
CID 38934796
2,5-dimethoxy-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
CID 18126361

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea (CID 31770733) is 1-(3-methylphenyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea is Cc1cccc(NC(=O)NCc2nnc3ccc(C(F)(F)F)cn23)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea?
The InChIKey is KEFWABFGJSNWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O/c1-10-3-2-4-12(7-10)21-15(25)20-8-14-23-22-13-6-5-11(9-24(13)14)16(17,18)19/h2-7,9H,8H2,1H3,(H2,20,21,25).
What are the key properties of 1-(3-methylphenyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea?
1-(3-methylphenyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea has a molecular weight of 349.32 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]urea is sourced from PubChem (CID 31770733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).