(2S)-N-(1-cyanocyclohexyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide

C16H17Cl2N5OS — CID 7878530

IUPAC(2S)-N-(1-cyanocyclohexyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc2c(Cl)cc(Cl)cn12)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C16H17Cl2N5OS/c1-10(14(24)20-16(9-19)5-3-2-4-6-16)25-15-22-21-13-12(18)7-11(17)8-23(13)15/h7-8,10H,2-6H2,1H3,(H,20,24)/t10-/m0/s1
InChIKeyPOPAJQURPUILQF-JTQLQIEISA-N
MW398.32 g/mol
LogP3.86
Rot. Bonds4

About (2S)-N-(1-cyanocyclohexyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide

(2S)-N-(1-cyanocyclohexyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide (PubChem CID 7878530) has the molecular formula C16H17Cl2N5OS and a molecular weight of 398.32 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclohexyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclohexyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide
PubChem CID7878530
Molecular FormulaC16H17Cl2N5OS
Molecular Weight398.32 g/mol
Exact Mass397.05
IUPAC Name(2S)-N-(1-cyanocyclohexyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc2c(Cl)cc(Cl)cn12)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C16H17Cl2N5OS/c1-10(14(24)20-16(9-19)5-3-2-4-6-16)25-15-22-21-13-12(18)7-11(17)8-23(13)15/h7-8,10H,2-6H2,1H3,(H,20,24)/t10-/m0/s1
InChIKeyPOPAJQURPUILQF-JTQLQIEISA-N
XLogP3.86
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-cyanocyclopentyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide
CID 7878644
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide
CID 55422934
(2R)-N-tert-butyl-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide
CID 8997100
(2S)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-phenylpropanamide
CID 7878435
(2S)-2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 2565156
1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-1-one
CID 42977553
(2S)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 7878264
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide
CID 7878407
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 7989773
(2R)-N-(1-cyanocyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762424
(2R)-N-(1-cyanocyclohexyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7816748
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 7879593

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclohexyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1-cyanocyclohexyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide (CID 7878530) is (2S)-N-(1-cyanocyclohexyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclohexyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclohexyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide is C[C@H](Sc1nnc2c(Cl)cc(Cl)cn12)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of (2S)-N-(1-cyanocyclohexyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide?
The InChIKey is POPAJQURPUILQF-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17Cl2N5OS/c1-10(14(24)20-16(9-19)5-3-2-4-6-16)25-15-22-21-13-12(18)7-11(17)8-23(13)15/h7-8,10H,2-6H2,1H3,(H,20,24)/t10-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclohexyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide?
(2S)-N-(1-cyanocyclohexyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide has a molecular weight of 398.32 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclohexyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 7878530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).