1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea

C21H15ClF3N5O2 — CID 155550769

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
SMILESCOc1cccc(-c2nc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cn3n2)c1
InChIInChI=1S/C21H15ClF3N5O2/c1-32-15-4-2-3-12(9-15)19-28-18-8-6-14(11-30(18)29-19)27-20(31)26-13-5-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H2,26,27,31)
InChIKeyMALMPOILZNJVMR-UHFFFAOYSA-N
MW461.83 g/mol
LogP5.72
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea (PubChem CID 155550769) has the molecular formula C21H15ClF3N5O2 and a molecular weight of 461.83 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
PubChem CID155550769
Molecular FormulaC21H15ClF3N5O2
Molecular Weight461.83 g/mol
Exact Mass461.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
SMILESCOc1cccc(-c2nc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cn3n2)c1
InChIInChI=1S/C21H15ClF3N5O2/c1-32-15-4-2-3-12(9-15)19-28-18-8-6-14(11-30(18)29-19)27-20(31)26-13-5-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H2,26,27,31)
InChIKeyMALMPOILZNJVMR-UHFFFAOYSA-N
XLogP5.72
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.83
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea (CID 155550769) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea is COc1cccc(-c2nc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cn3n2)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
The InChIKey is MALMPOILZNJVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O2/c1-32-15-4-2-3-12(9-15)19-28-18-8-6-14(11-30(18)29-19)27-20(31)26-13-5-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H2,26,27,31).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea has a molecular weight of 461.83 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea is sourced from PubChem (CID 155550769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).