3-chloro-N-[(1R)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane

C18H17ClN6O3S2 — CID 160609591

IUPAC3-chloro-N-[(1R)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane
SMILESC[C@@H](NC(=O)c1cc(Cl)cc(S(C)(=O)=O)c1)c1ncnn1-c1cc(C#N)ccn1.S
InChIInChI=1S/C18H15ClN6O3S.H2S/c1-11(17-22-10-23-25(17)16-5-12(9-20)3-4-21-16)24-18(26)13-6-14(19)8-15(7-13)29(2,27)28;/h3-8,10-11H,1-2H3,(H,24,26);1H2/t11-;/m1./s1
InChIKeyRFIMBFYMLHXDFA-RFVHGSKJSA-N
MW464.96 g/mol
LogP2.19
Rot. Bonds5

About 3-chloro-N-[(1R)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane

3-chloro-N-[(1R)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane (PubChem CID 160609591) has the molecular formula C18H17ClN6O3S2 and a molecular weight of 464.96 g/mol. Its IUPAC name is 3-chloro-N-[(1R)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane.

Molecular Properties

Compound Name3-chloro-N-[(1R)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane
PubChem CID160609591
Molecular FormulaC18H17ClN6O3S2
Molecular Weight464.96 g/mol
Exact Mass464.05
IUPAC Name3-chloro-N-[(1R)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane
SMILESC[C@@H](NC(=O)c1cc(Cl)cc(S(C)(=O)=O)c1)c1ncnn1-c1cc(C#N)ccn1.S
InChIInChI=1S/C18H15ClN6O3S.H2S/c1-11(17-22-10-23-25(17)16-5-12(9-20)3-4-21-16)24-18(26)13-6-14(19)8-15(7-13)29(2,27)28;/h3-8,10-11H,1-2H3,(H,24,26);1H2/t11-;/m1./s1
InChIKeyRFIMBFYMLHXDFA-RFVHGSKJSA-N
XLogP2.19
TPSA130.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-cyclopropylsulfonylbenzamide
CID 164930561
3-chloro-N-[(1R)-1-[2-(5-methylpyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane
CID 158639202
3-chloro-5-methylsulfonyl-N-[(1R)-1-[2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide;sulfane
CID 157446243
3-bromo-5-chloro-N-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 146486802
3-bromo-N-[(1S)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
CID 164935967
3-chloro-N-[(1R)-1-[2-(2-chloro-4-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfonyl)benzamide;sulfane
CID 157484161
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-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 155434448
N-[1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]formamide
CID 166878526
3-chloro-N-[1-[3-(5-cyano-2-pyridinyl)quinoxalin-2-yl]ethyl]-5-methylsulfonylbenzamide
CID 177314430
CID 156744750
CID 156744750

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane?
The IUPAC name of 3-chloro-N-[(1R)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane (CID 160609591) is 3-chloro-N-[(1R)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane.
What is the SMILES notation for 3-chloro-N-[(1R)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane?
The canonical SMILES for 3-chloro-N-[(1R)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane is C[C@@H](NC(=O)c1cc(Cl)cc(S(C)(=O)=O)c1)c1ncnn1-c1cc(C#N)ccn1.S.
What is the InChIKey of 3-chloro-N-[(1R)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane?
The InChIKey is RFIMBFYMLHXDFA-RFVHGSKJSA-N. The full InChI is InChI=1S/C18H15ClN6O3S.H2S/c1-11(17-22-10-23-25(17)16-5-12(9-20)3-4-21-16)24-18(26)13-6-14(19)8-15(7-13)29(2,27)28;/h3-8,10-11H,1-2H3,(H,24,26);1H2/t11-;/m1./s1.
What are the key properties of 3-chloro-N-[(1R)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane?
3-chloro-N-[(1R)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane has a molecular weight of 464.96 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-methylsulfonylbenzamide;sulfane is sourced from PubChem (CID 160609591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).