3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine

C20H17F3N4S2 — CID 4305965

IUPAC3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine
SMILESCc1c(-c2nnc3n2CCCCC3)sc2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C20H17F3N4S2/c1-11-16-12(20(21,22)23)10-13(14-6-5-9-28-14)24-19(16)29-17(11)18-26-25-15-7-3-2-4-8-27(15)18/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyKDAROKQYVRIICO-UHFFFAOYSA-N
MW434.51 g/mol
LogP6.34
Rot. Bonds2

About 3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine

3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine (PubChem CID 4305965) has the molecular formula C20H17F3N4S2 and a molecular weight of 434.51 g/mol. Its IUPAC name is 3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine.

Molecular Properties

Compound Name3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine
PubChem CID4305965
Molecular FormulaC20H17F3N4S2
Molecular Weight434.51 g/mol
Exact Mass434.08
IUPAC Name3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine
SMILESCc1c(-c2nnc3n2CCCCC3)sc2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C20H17F3N4S2/c1-11-16-12(20(21,22)23)10-13(14-6-5-9-28-14)24-19(16)29-17(11)18-26-25-15-7-3-2-4-8-27(15)18/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyKDAROKQYVRIICO-UHFFFAOYSA-N
XLogP6.34
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine with MolForge

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Related Compounds

6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2,3-diamine
CID 143534703
5-[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-3H-1,3,4-oxadiazole-2-thione
CID 139220948
3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile
CID 629766
2-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine
CID 4780946
2-(4-fluorophenoxy)ethyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
CID 2408526
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5,6-dimethyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18133691
6-hydroxy-11-thiophen-2-yl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 54679258
3-cyclopropyl-1-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 17025911
4-methyl-7-thiophen-2-yl-5-(trifluoromethyl)-1H-1,8-naphthyridin-2-one
CID 8006551
(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
CID 2421046
3-amino-N-(2,3-dimethylphenyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1022441
3-amino-N-(4-methylphenyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1040522

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine?
The IUPAC name of 3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine (CID 4305965) is 3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine.
What is the SMILES notation for 3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine?
The canonical SMILES for 3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine is Cc1c(-c2nnc3n2CCCCC3)sc2nc(-c3cccs3)cc(C(F)(F)F)c12.
What is the InChIKey of 3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine?
The InChIKey is KDAROKQYVRIICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4S2/c1-11-16-12(20(21,22)23)10-13(14-6-5-9-28-14)24-19(16)29-17(11)18-26-25-15-7-3-2-4-8-27(15)18/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of 3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine?
3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine has a molecular weight of 434.51 g/mol, XLogP of 6.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine is sourced from PubChem (CID 4305965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).