3-chloro-N-[1-[2-(1-ethyl-6-phosphanylidenepyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfanyl)benzamide

C18H17ClF3N6OPS — CID 170268908

IUPAC3-chloro-N-[1-[2-(1-ethyl-6-phosphanylidenepyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfanyl)benzamide
SMILES[H]/P=c1\ccc(-n2ncnc2C(C)NC(=O)c2cc(Cl)cc(SC(F)(F)F)c2)nn1CC
InChIInChI=1S/C18H17ClF3N6OPS/c1-3-27-15(30)5-4-14(26-27)28-16(23-9-24-28)10(2)25-17(29)11-6-12(19)8-13(7-11)31-18(20,21)22/h4-10,30H,3H2,1-2H3,(H,25,29)
InChIKeyUSYMTYWKGPVFLW-UHFFFAOYSA-N
MW488.86 g/mol
LogP4.91
Rot. Bonds6

About 3-chloro-N-[1-[2-(1-ethyl-6-phosphanylidenepyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfanyl)benzamide

3-chloro-N-[1-[2-(1-ethyl-6-phosphanylidenepyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfanyl)benzamide (PubChem CID 170268908) has the molecular formula C18H17ClF3N6OPS and a molecular weight of 488.86 g/mol. Its IUPAC name is 3-chloro-N-[1-[2-(1-ethyl-6-phosphanylidenepyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[1-[2-(1-ethyl-6-phosphanylidenepyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfanyl)benzamide
PubChem CID170268908
Molecular FormulaC18H17ClF3N6OPS
Molecular Weight488.86 g/mol
Exact Mass488.06
IUPAC Name3-chloro-N-[1-[2-(1-ethyl-6-phosphanylidenepyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfanyl)benzamide
SMILES[H]/P=c1\ccc(-n2ncnc2C(C)NC(=O)c2cc(Cl)cc(SC(F)(F)F)c2)nn1CC
InChIInChI=1S/C18H17ClF3N6OPS/c1-3-27-15(30)5-4-14(26-27)28-16(23-9-24-28)10(2)25-17(29)11-6-12(19)8-13(7-11)31-18(20,21)22/h4-10,30H,3H2,1-2H3,(H,25,29)
InChIKeyUSYMTYWKGPVFLW-UHFFFAOYSA-N
XLogP4.91
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.86
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-[5-[(1S)-1-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]-N-ethylpyridine-3-carboxamide
CID 148709533
3-chloro-N-[(1S)-1-[2-[5-(propanoylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 162496281
3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 155434448
3-chloro-N-[(1S)-1-[2-[5-(4,4,4-trifluorobutoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 163552685
3-chloro-N-[(1S)-1-[2-[5-[[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]methyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 167507596
3-chloro-N-[(1S)-1-[2-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 147677400
3-chloro-N-[(1S)-1-[2-[5-[(2-chlorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 163485794
3,5-dichloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 162496214
3-chloro-N-[(1S)-1-[2-[5-[(4-fluorobenzoyl)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 163513988
3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 146486802
3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide;sulfane
CID 163864970
3-chloro-N-[(1S)-1-[2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 160601467

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[2-(1-ethyl-6-phosphanylidenepyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of 3-chloro-N-[1-[2-(1-ethyl-6-phosphanylidenepyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfanyl)benzamide (CID 170268908) is 3-chloro-N-[1-[2-(1-ethyl-6-phosphanylidenepyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for 3-chloro-N-[1-[2-(1-ethyl-6-phosphanylidenepyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for 3-chloro-N-[1-[2-(1-ethyl-6-phosphanylidenepyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfanyl)benzamide is [H]/P=c1\ccc(-n2ncnc2C(C)NC(=O)c2cc(Cl)cc(SC(F)(F)F)c2)nn1CC.
What is the InChIKey of 3-chloro-N-[1-[2-(1-ethyl-6-phosphanylidenepyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfanyl)benzamide?
The InChIKey is USYMTYWKGPVFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N6OPS/c1-3-27-15(30)5-4-14(26-27)28-16(23-9-24-28)10(2)25-17(29)11-6-12(19)8-13(7-11)31-18(20,21)22/h4-10,30H,3H2,1-2H3,(H,25,29).
What are the key properties of 3-chloro-N-[1-[2-(1-ethyl-6-phosphanylidenepyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfanyl)benzamide?
3-chloro-N-[1-[2-(1-ethyl-6-phosphanylidenepyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfanyl)benzamide has a molecular weight of 488.86 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[2-(1-ethyl-6-phosphanylidenepyridazin-3-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 170268908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).