(4S)-5-[2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C19H15ClF3N5O2S — CID 41113106

IUPAC(4S)-5-[2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12
InChIInChI=1S/C19H15ClF3N5O2S/c1-10-6-15(29)24-13-4-2-3-5-14(13)28(10)16(30)9-31-18-26-25-17-12(20)7-11(8-27(17)18)19(21,22)23/h2-5,7-8,10H,6,9H2,1H3,(H,24,29)/t10-/m0/s1
InChIKeyJWYOWOZSLQALTK-JTQLQIEISA-N
MW469.88 g/mol
LogP4.26
Rot. Bonds3

About (4S)-5-[2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4S)-5-[2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 41113106) has the molecular formula C19H15ClF3N5O2S and a molecular weight of 469.88 g/mol. Its IUPAC name is (4S)-5-[2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-5-[2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID41113106
Molecular FormulaC19H15ClF3N5O2S
Molecular Weight469.88 g/mol
Exact Mass469.06
IUPAC Name(4S)-5-[2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12
InChIInChI=1S/C19H15ClF3N5O2S/c1-10-6-15(29)24-13-4-2-3-5-14(13)28(10)16(30)9-31-18-26-25-17-12(20)7-11(8-27(17)18)19(21,22)23/h2-5,7-8,10H,6,9H2,1H3,(H,24,29)/t10-/m0/s1
InChIKeyJWYOWOZSLQALTK-JTQLQIEISA-N
XLogP4.26
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.88
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-5-[2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-5-[2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 41113106) is (4S)-5-[2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-5-[2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-5-[2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12.
What is the InChIKey of (4S)-5-[2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is JWYOWOZSLQALTK-JTQLQIEISA-N. The full InChI is InChI=1S/C19H15ClF3N5O2S/c1-10-6-15(29)24-13-4-2-3-5-14(13)28(10)16(30)9-31-18-26-25-17-12(20)7-11(8-27(17)18)19(21,22)23/h2-5,7-8,10H,6,9H2,1H3,(H,24,29)/t10-/m0/s1.
What are the key properties of (4S)-5-[2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4S)-5-[2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 469.88 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 41113106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).