N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane

C18H14F4N6OS — CID 163604754

IUPACN-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane
SMILESC[C@H](NC(=O)c1cc(F)cc(C(F)(F)F)c1)c1ncnn1-c1ccc(C#N)cn1.S
InChIInChI=1S/C18H12F4N6O.H2S/c1-10(16-25-9-26-28(16)15-3-2-11(7-23)8-24-15)27-17(29)12-4-13(18(20,21)22)6-14(19)5-12;/h2-6,8-10H,1H3,(H,27,29);1H2/t10-;/m0./s1
InChIKeyHATVIQFYOFNWMK-PPHPATTJSA-N
MW438.41 g/mol
LogP3.30
Rot. Bonds4

About N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane

N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane (PubChem CID 163604754) has the molecular formula C18H14F4N6OS and a molecular weight of 438.41 g/mol. Its IUPAC name is N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane.

Molecular Properties

Compound NameN-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane
PubChem CID163604754
Molecular FormulaC18H14F4N6OS
Molecular Weight438.41 g/mol
Exact Mass438.09
IUPAC NameN-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane
SMILESC[C@H](NC(=O)c1cc(F)cc(C(F)(F)F)c1)c1ncnn1-c1ccc(C#N)cn1.S
InChIInChI=1S/C18H12F4N6O.H2S/c1-10(16-25-9-26-28(16)15-3-2-11(7-23)8-24-15)27-17(29)12-4-13(18(20,21)22)6-14(19)5-12;/h2-6,8-10H,1H3,(H,27,29);1H2/t10-;/m0./s1
InChIKeyHATVIQFYOFNWMK-PPHPATTJSA-N
XLogP3.30
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3,4,5-trifluorobenzamide
CID 162496253
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-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide;sulfane
CID 163864970
N-[(1R)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide;sulfane
CID 161132358
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 164936024
3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 146486802
1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 171409523
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-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-propan-2-yloxybenzamide
CID 164935942
N-[1-[5-chloro-2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methyl-5-(trifluoromethyl)benzamide
CID 167677596
N-[1-[2-(5-cyano-2-pyridinyl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 162502491
N-[(1S)-1-[2-(5-amino-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 162496216

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane?
The IUPAC name of N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane (CID 163604754) is N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane.
What is the SMILES notation for N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane?
The canonical SMILES for N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane is C[C@H](NC(=O)c1cc(F)cc(C(F)(F)F)c1)c1ncnn1-c1ccc(C#N)cn1.S.
What is the InChIKey of N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane?
The InChIKey is HATVIQFYOFNWMK-PPHPATTJSA-N. The full InChI is InChI=1S/C18H12F4N6O.H2S/c1-10(16-25-9-26-28(16)15-3-2-11(7-23)8-24-15)27-17(29)12-4-13(18(20,21)22)6-14(19)5-12;/h2-6,8-10H,1H3,(H,27,29);1H2/t10-;/m0./s1.
What are the key properties of N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane?
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane has a molecular weight of 438.41 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-fluoro-5-(trifluoromethyl)benzamide;sulfane is sourced from PubChem (CID 163604754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).