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

C18H16F5N5O2S — CID 163648730

IUPACN-[(1S)-1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide;sulfane
SMILESCOc1cc(C(=O)N[C@@H](C)c2ncnn2-c2ncc(F)cc2F)cc(C(F)(F)F)c1.S
InChIInChI=1S/C18H14F5N5O2.H2S/c1-9(15-25-8-26-28(15)16-14(20)6-12(19)7-24-16)27-17(29)10-3-11(18(21,22)23)5-13(4-10)30-2;/h3-9H,1-2H3,(H,27,29);1H2/t9-;/m0./s1
InChIKeyIKKCPYXUMKJSFZ-FVGYRXGTSA-N
MW461.42 g/mol
LogP3.57
Rot. Bonds5

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

N-[(1S)-1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide;sulfane (PubChem CID 163648730) has the molecular formula C18H16F5N5O2S and a molecular weight of 461.42 g/mol. Its IUPAC name is N-[(1S)-1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide;sulfane.

Molecular Properties

Compound NameN-[(1S)-1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide;sulfane
PubChem CID163648730
Molecular FormulaC18H16F5N5O2S
Molecular Weight461.42 g/mol
Exact Mass461.09
IUPAC NameN-[(1S)-1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide;sulfane
SMILESCOc1cc(C(=O)N[C@@H](C)c2ncnn2-c2ncc(F)cc2F)cc(C(F)(F)F)c1.S
InChIInChI=1S/C18H14F5N5O2.H2S/c1-9(15-25-8-26-28(15)16-14(20)6-12(19)7-24-16)27-17(29)10-3-11(18(21,22)23)5-13(4-10)30-2;/h3-9H,1-2H3,(H,27,29);1H2/t9-;/m0./s1
InChIKeyIKKCPYXUMKJSFZ-FVGYRXGTSA-N
XLogP3.57
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide;sulfane?
The IUPAC name of N-[(1S)-1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide;sulfane (CID 163648730) is N-[(1S)-1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide;sulfane.
What is the SMILES notation for N-[(1S)-1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide;sulfane?
The canonical SMILES for N-[(1S)-1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide;sulfane is COc1cc(C(=O)N[C@@H](C)c2ncnn2-c2ncc(F)cc2F)cc(C(F)(F)F)c1.S.
What is the InChIKey of N-[(1S)-1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide;sulfane?
The InChIKey is IKKCPYXUMKJSFZ-FVGYRXGTSA-N. The full InChI is InChI=1S/C18H14F5N5O2.H2S/c1-9(15-25-8-26-28(15)16-14(20)6-12(19)7-24-16)27-17(29)10-3-11(18(21,22)23)5-13(4-10)30-2;/h3-9H,1-2H3,(H,27,29);1H2/t9-;/m0./s1.
What are the key properties of N-[(1S)-1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide;sulfane?
N-[(1S)-1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide;sulfane has a molecular weight of 461.42 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide;sulfane is sourced from PubChem (CID 163648730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).