5-bromo-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine;5-bromo-3-ethylsulfanylpyridine-2-carbohydrazide;ethyl N-methyl-4-(trifluoromethyl)pyridine-2-carboximidothioate

C34H34Br2F6N10OS3 — CID 161363803

IUPAC5-bromo-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine;5-bromo-3-ethylsulfanylpyridine-2-carbohydrazide;ethyl N-methyl-4-(trifluoromethyl)pyridine-2-carboximidothioate
SMILESCCS/C(=N\C)c1cc(C(F)(F)F)ccn1.CCSc1cc(Br)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C.CCSc1cc(Br)cnc1C(=O)NN
InChIInChI=1S/C16H13BrF3N5S.C10H11F3N2S.C8H10BrN3OS/c1-3-26-12-7-10(17)8-22-13(12)15-24-23-14(25(15)2)11-6-9(4-5-21-11)16(18,19)20;1-3-16-9(14-2)8-6-7(4-5-15-8)10(11,12)13;1-2-14-6-3-5(9)4-11-7(6)8(13)12-10/h4-8H,3H2,1-2H3;4-6H,3H2,1-2H3;3-4H,2,10H2,1H3,(H,12,13)/b;14-9-;
InChIKeyVPNUGZFGFSPFTL-XQKBYGRFSA-N
MW968.71 g/mol
LogP9.62
Rot. Bonds9

About 5-bromo-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine;5-bromo-3-ethylsulfanylpyridine-2-carbohydrazide;ethyl N-methyl-4-(trifluoromethyl)pyridine-2-carboximidothioate

5-bromo-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine;5-bromo-3-ethylsulfanylpyridine-2-carbohydrazide;ethyl N-methyl-4-(trifluoromethyl)pyridine-2-carboximidothioate (PubChem CID 161363803) has the molecular formula C34H34Br2F6N10OS3 and a molecular weight of 968.71 g/mol. Its IUPAC name is 5-bromo-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine;5-bromo-3-ethylsulfanylpyridine-2-carbohydrazide;ethyl N-methyl-4-(trifluoromethyl)pyridine-2-carboximidothioate.

Molecular Properties

Compound Name5-bromo-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine;5-bromo-3-ethylsulfanylpyridine-2-carbohydrazide;ethyl N-methyl-4-(trifluoromethyl)pyridine-2-carboximidothioate
PubChem CID161363803
Molecular FormulaC34H34Br2F6N10OS3
Molecular Weight968.71 g/mol
Exact Mass966.04
IUPAC Name5-bromo-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine;5-bromo-3-ethylsulfanylpyridine-2-carbohydrazide;ethyl N-methyl-4-(trifluoromethyl)pyridine-2-carboximidothioate
SMILESCCS/C(=N\C)c1cc(C(F)(F)F)ccn1.CCSc1cc(Br)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C.CCSc1cc(Br)cnc1C(=O)NN
InChIInChI=1S/C16H13BrF3N5S.C10H11F3N2S.C8H10BrN3OS/c1-3-26-12-7-10(17)8-22-13(12)15-24-23-14(25(15)2)11-6-9(4-5-21-11)16(18,19)20;1-3-16-9(14-2)8-6-7(4-5-15-8)10(11,12)13;1-2-14-6-3-5(9)4-11-7(6)8(13)12-10/h4-8H,3H2,1-2H3;4-6H,3H2,1-2H3;3-4H,2,10H2,1H3,(H,12,13)/b;14-9-;
InChIKeyVPNUGZFGFSPFTL-XQKBYGRFSA-N
XLogP9.62
TPSA149.75 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.71
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-bromo-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine;5-bromo-3-ethylsulfanylpyridine-2-carbohydrazide;ethyl N-methyl-4-(trifluoromethyl)pyridine-2-carboximidothioate with MolForge

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Related Compounds

3-ethylsulfanyl-5-(trifluoromethyl)pyridine-2-carbohydrazide
CID 118392765
2-tert-butylsulfanyl-5-ethylsulfonyl-4-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]aniline;2,2,2-trifluoroacetic acid
CID 172867976
ethyl N-methyl-6-(trifluoromethyl)pyrimidine-4-carboximidothioate;6-ethylsulfonyl-2,2-dimethyl-3H-furo[3,2-b]pyridine-5-carbohydrazide;6-ethylsulfonyl-2,2-dimethyl-5-[4-methyl-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-triazol-3-yl]-3H-furo[3,2-b]pyridine
CID 158630667
5-bromo-3-ethylsulfanyl-2-[4-methyl-5-(2,2,3,3,3-pentafluoropropyl)-1,2,4-triazol-3-yl]pyridine
CID 167506978
2-[5-(4-chloro-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine
CID 131987430
5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methylimidazol-4-amine
CID 135246325
4-(trifluoromethyl)pyridine-2-carbohydrazide
CID 90455852
5-(difluoromethoxy)-3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine
CID 130286780
N-[4-amino-1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-5-bromo-3-ethylsulfanyl-N-methylpyridine-2-carboxamide
CID 118865137
2-chloro-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine
CID 140914175
tert-butyl N-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamate
CID 135283262
3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-6-[4-(trifluoromethyl)phenyl]pyridine
CID 126506777

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine;5-bromo-3-ethylsulfanylpyridine-2-carbohydrazide;ethyl N-methyl-4-(trifluoromethyl)pyridine-2-carboximidothioate?
The IUPAC name of 5-bromo-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine;5-bromo-3-ethylsulfanylpyridine-2-carbohydrazide;ethyl N-methyl-4-(trifluoromethyl)pyridine-2-carboximidothioate (CID 161363803) is 5-bromo-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine;5-bromo-3-ethylsulfanylpyridine-2-carbohydrazide;ethyl N-methyl-4-(trifluoromethyl)pyridine-2-carboximidothioate.
What is the SMILES notation for 5-bromo-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine;5-bromo-3-ethylsulfanylpyridine-2-carbohydrazide;ethyl N-methyl-4-(trifluoromethyl)pyridine-2-carboximidothioate?
The canonical SMILES for 5-bromo-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine;5-bromo-3-ethylsulfanylpyridine-2-carbohydrazide;ethyl N-methyl-4-(trifluoromethyl)pyridine-2-carboximidothioate is CCS/C(=N\C)c1cc(C(F)(F)F)ccn1.CCSc1cc(Br)cnc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C.CCSc1cc(Br)cnc1C(=O)NN.
What is the InChIKey of 5-bromo-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine;5-bromo-3-ethylsulfanylpyridine-2-carbohydrazide;ethyl N-methyl-4-(trifluoromethyl)pyridine-2-carboximidothioate?
The InChIKey is VPNUGZFGFSPFTL-XQKBYGRFSA-N. The full InChI is InChI=1S/C16H13BrF3N5S.C10H11F3N2S.C8H10BrN3OS/c1-3-26-12-7-10(17)8-22-13(12)15-24-23-14(25(15)2)11-6-9(4-5-21-11)16(18,19)20;1-3-16-9(14-2)8-6-7(4-5-15-8)10(11,12)13;1-2-14-6-3-5(9)4-11-7(6)8(13)12-10/h4-8H,3H2,1-2H3;4-6H,3H2,1-2H3;3-4H,2,10H2,1H3,(H,12,13)/b;14-9-;.
What are the key properties of 5-bromo-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine;5-bromo-3-ethylsulfanylpyridine-2-carbohydrazide;ethyl N-methyl-4-(trifluoromethyl)pyridine-2-carboximidothioate?
5-bromo-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine;5-bromo-3-ethylsulfanylpyridine-2-carbohydrazide;ethyl N-methyl-4-(trifluoromethyl)pyridine-2-carboximidothioate has a molecular weight of 968.71 g/mol, XLogP of 9.62, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine;5-bromo-3-ethylsulfanylpyridine-2-carbohydrazide;ethyl N-methyl-4-(trifluoromethyl)pyridine-2-carboximidothioate is sourced from PubChem (CID 161363803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).