(2S)-N-(1,3-benzodioxol-5-yl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide

C16H12Cl2N4O3S — CID 7878407

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-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)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H12Cl2N4O3S/c1-8(15(23)19-10-2-3-12-13(5-10)25-7-24-12)26-16-21-20-14-11(18)4-9(17)6-22(14)16/h2-6,8H,7H2,1H3,(H,19,23)/t8-/m0/s1
InChIKeyLEIVADJBXUKCGJ-QMMMGPOBSA-N
MW411.27 g/mol
LogP3.88
Rot. Bonds4

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide (PubChem CID 7878407) has the molecular formula C16H12Cl2N4O3S and a molecular weight of 411.27 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide
PubChem CID7878407
Molecular FormulaC16H12Cl2N4O3S
Molecular Weight411.27 g/mol
Exact Mass410.00
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-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)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H12Cl2N4O3S/c1-8(15(23)19-10-2-3-12-13(5-10)25-7-24-12)26-16-21-20-14-11(18)4-9(17)6-22(14)16/h2-6,8H,7H2,1H3,(H,19,23)/t8-/m0/s1
InChIKeyLEIVADJBXUKCGJ-QMMMGPOBSA-N
XLogP3.88
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-phenylpropanamide
CID 7878435
(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
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2515086
(2R)-N-tert-butyl-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide
CID 8997100
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723222
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426837
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426836
N-[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 41002929
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40834438
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7370139
(2S)-N-(1,3-benzodioxol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7877041
N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4884445

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide?
The IUPAC name of (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) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-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)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide?
The InChIKey is LEIVADJBXUKCGJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H12Cl2N4O3S/c1-8(15(23)19-10-2-3-12-13(5-10)25-7-24-12)26-16-21-20-14-11(18)4-9(17)6-22(14)16/h2-6,8H,7H2,1H3,(H,19,23)/t8-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide has a molecular weight of 411.27 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 7878407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).