1-[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

C21H17F3N6O — CID 158914768

IUPAC1-[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(-c3cccn4nnc(N)c34)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H17F3N6O/c1-12-4-7-15(11-17(12)21(22,23)24)27-20(31)26-14-8-5-13(6-9-14)16-3-2-10-30-18(16)19(25)28-29-30/h2-11H,25H2,1H3,(H2,26,27,31)
InChIKeyJAPGXLHGLDLBLO-UHFFFAOYSA-N
MW426.40 g/mol
LogP4.95
Rot. Bonds3

About 1-[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

1-[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (PubChem CID 158914768) has the molecular formula C21H17F3N6O and a molecular weight of 426.40 g/mol. Its IUPAC name is 1-[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
PubChem CID158914768
Molecular FormulaC21H17F3N6O
Molecular Weight426.40 g/mol
Exact Mass426.14
IUPAC Name1-[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(-c3cccn4nnc(N)c34)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H17F3N6O/c1-12-4-7-15(11-17(12)21(22,23)24)27-20(31)26-14-8-5-13(6-9-14)16-3-2-10-30-18(16)19(25)28-29-30/h2-11H,25H2,1H3,(H2,26,27,31)
InChIKeyJAPGXLHGLDLBLO-UHFFFAOYSA-N
XLogP4.95
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]-3-(2-fluoro-4,5-dimethylphenyl)urea
CID 159651009
1-[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]-3-(3-methoxyphenyl)urea
CID 86566940
1-[4-(1-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-(4-fluoro-3-methylphenyl)urea
CID 25134849
1-[4-(1-amino-3-methylimidazo[1,5-a]pyridin-8-yl)phenyl]-3-(4-methylphenyl)urea
CID 25135034
[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 60704273
1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 115575822
1-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide
CID 55520483
N-[4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]acetamide
CID 141148217
1-[4-(3-amino-7-fluoro-1,2-benzoxazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 11856732
1-[6-(3-aminotriazolo[1,5-a]pyridin-4-yl)pyridazin-3-yl]-3-(2-fluoro-5-methylphenyl)urea
CID 86567279
5-carbamoyl-4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid
CID 67213068
ethyl 6-[2-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate
CID 67679689

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (CID 158914768) is 1-[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(-c3cccn4nnc(N)c34)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The InChIKey is JAPGXLHGLDLBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O/c1-12-4-7-15(11-17(12)21(22,23)24)27-20(31)26-14-8-5-13(6-9-14)16-3-2-10-30-18(16)19(25)28-29-30/h2-11H,25H2,1H3,(H2,26,27,31).
What are the key properties of 1-[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
1-[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea has a molecular weight of 426.40 g/mol, XLogP of 4.95, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 158914768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).