1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-[(2S)-4-phenylbutan-2-yl]urea

C19H19ClF3N5O — CID 51936340

IUPAC1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-[(2S)-4-phenylbutan-2-yl]urea
SMILESC[C@@H](CCc1ccccc1)NC(=O)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12
InChIInChI=1S/C19H19ClF3N5O/c1-12(7-8-13-5-3-2-4-6-13)25-18(29)24-10-16-26-27-17-15(20)9-14(11-28(16)17)19(21,22)23/h2-6,9,11-12H,7-8,10H2,1H3,(H2,24,25,29)/t12-/m0/s1
InChIKeyUGZMJESQDQRSLI-LBPRGKRZSA-N
MW425.84 g/mol
LogP4.22
Rot. Bonds6

About 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-[(2S)-4-phenylbutan-2-yl]urea

1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-[(2S)-4-phenylbutan-2-yl]urea (PubChem CID 51936340) has the molecular formula C19H19ClF3N5O and a molecular weight of 425.84 g/mol. Its IUPAC name is 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-[(2S)-4-phenylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-[(2S)-4-phenylbutan-2-yl]urea
PubChem CID51936340
Molecular FormulaC19H19ClF3N5O
Molecular Weight425.84 g/mol
Exact Mass425.12
IUPAC Name1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-[(2S)-4-phenylbutan-2-yl]urea
SMILESC[C@@H](CCc1ccccc1)NC(=O)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12
InChIInChI=1S/C19H19ClF3N5O/c1-12(7-8-13-5-3-2-4-6-13)25-18(29)24-10-16-26-27-17-15(20)9-14(11-28(16)17)19(21,22)23/h2-6,9,11-12H,7-8,10H2,1H3,(H2,24,25,29)/t12-/m0/s1
InChIKeyUGZMJESQDQRSLI-LBPRGKRZSA-N
XLogP4.22
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.84
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-[(2S)-4-phenylbutan-2-yl]urea?
The IUPAC name of 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-[(2S)-4-phenylbutan-2-yl]urea (CID 51936340) is 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-[(2S)-4-phenylbutan-2-yl]urea.
What is the SMILES notation for 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-[(2S)-4-phenylbutan-2-yl]urea?
The canonical SMILES for 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-[(2S)-4-phenylbutan-2-yl]urea is C[C@@H](CCc1ccccc1)NC(=O)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12.
What is the InChIKey of 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-[(2S)-4-phenylbutan-2-yl]urea?
The InChIKey is UGZMJESQDQRSLI-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19ClF3N5O/c1-12(7-8-13-5-3-2-4-6-13)25-18(29)24-10-16-26-27-17-15(20)9-14(11-28(16)17)19(21,22)23/h2-6,9,11-12H,7-8,10H2,1H3,(H2,24,25,29)/t12-/m0/s1.
What are the key properties of 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-[(2S)-4-phenylbutan-2-yl]urea?
1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-[(2S)-4-phenylbutan-2-yl]urea has a molecular weight of 425.84 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-[(2S)-4-phenylbutan-2-yl]urea is sourced from PubChem (CID 51936340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).