2-[5-(4-chloro-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine

C17H13ClF3N5O2S — CID 131987430

IUPAC2-[5-(4-chloro-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine
SMILESCCSc1cc(Cl)c([N+](=O)[O-])cc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C17H13ClF3N5O2S/c1-3-29-14-8-11(18)13(26(27)28)7-10(14)15-23-24-16(25(15)2)12-6-9(4-5-22-12)17(19,20)21/h4-8H,3H2,1-2H3
InChIKeyBOSUQLKXPMAYJN-UHFFFAOYSA-N
MW443.84 g/mol
LogP5.24
Rot. Bonds5

About 2-[5-(4-chloro-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine

2-[5-(4-chloro-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine (PubChem CID 131987430) has the molecular formula C17H13ClF3N5O2S and a molecular weight of 443.84 g/mol. Its IUPAC name is 2-[5-(4-chloro-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[5-(4-chloro-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine
PubChem CID131987430
Molecular FormulaC17H13ClF3N5O2S
Molecular Weight443.84 g/mol
Exact Mass443.04
IUPAC Name2-[5-(4-chloro-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine
SMILESCCSc1cc(Cl)c([N+](=O)[O-])cc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C
InChIInChI=1S/C17H13ClF3N5O2S/c1-3-29-14-8-11(18)13(26(27)28)7-10(14)15-23-24-16(25(15)2)12-6-9(4-5-22-12)17(19,20)21/h4-8H,3H2,1-2H3
InChIKeyBOSUQLKXPMAYJN-UHFFFAOYSA-N
XLogP5.24
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.84
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
N-ethyl-5-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-nitroaniline
CID 142513307
2-chloro-5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridin-3-amine
CID 140914175
5-chloro-2-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine
CID 135273642
3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-6-[4-(trifluoromethyl)phenyl]pyridine
CID 126506777
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
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
5-(difluoromethoxy)-3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine
CID 130286780
2-chloro-4-ethylsulfanyl-N,N-dihydroxy-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]aniline
CID 162611112
[5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 113301756
6-ethylsulfonyl-3-(methoxymethyl)-5-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]triazolo[4,5-b]pyridine
CID 138523128
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 25358543

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine?
The IUPAC name of 2-[5-(4-chloro-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine (CID 131987430) is 2-[5-(4-chloro-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[5-(4-chloro-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[5-(4-chloro-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine is CCSc1cc(Cl)c([N+](=O)[O-])cc1-c1nnc(-c2cc(C(F)(F)F)ccn2)n1C.
What is the InChIKey of 2-[5-(4-chloro-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine?
The InChIKey is BOSUQLKXPMAYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5O2S/c1-3-29-14-8-11(18)13(26(27)28)7-10(14)15-23-24-16(25(15)2)12-6-9(4-5-22-12)17(19,20)21/h4-8H,3H2,1-2H3.
What are the key properties of 2-[5-(4-chloro-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine?
2-[5-(4-chloro-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine has a molecular weight of 443.84 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 131987430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).