(2S)-N-(2-chloro-4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide

C17H13ClFN5OS — CID 2617602

IUPAC(2S)-N-(2-chloro-4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
SMILESC[C@H](Sc1n[nH]c2nc3ccccc3n12)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H13ClFN5OS/c1-9(15(25)20-12-7-6-10(19)8-11(12)18)26-17-23-22-16-21-13-4-2-3-5-14(13)24(16)17/h2-9H,1H3,(H,20,25)(H,21,22)/t9-/m0/s1
InChIKeyRPWVAYIHNNBPAT-VIFPVBQESA-N
MW389.84 g/mol
LogP4.12
Rot. Bonds4

About (2S)-N-(2-chloro-4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide

(2S)-N-(2-chloro-4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide (PubChem CID 2617602) has the molecular formula C17H13ClFN5OS and a molecular weight of 389.84 g/mol. Its IUPAC name is (2S)-N-(2-chloro-4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
PubChem CID2617602
Molecular FormulaC17H13ClFN5OS
Molecular Weight389.84 g/mol
Exact Mass389.05
IUPAC Name(2S)-N-(2-chloro-4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
SMILESC[C@H](Sc1n[nH]c2nc3ccccc3n12)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H13ClFN5OS/c1-9(15(25)20-12-7-6-10(19)8-11(12)18)26-17-23-22-16-21-13-4-2-3-5-14(13)24(16)17/h2-9H,1H3,(H,20,25)(H,21,22)/t9-/m0/s1
InChIKeyRPWVAYIHNNBPAT-VIFPVBQESA-N
XLogP4.12
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(3-chlorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 2617544
(2S)-N-(2-phenylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 2617619
(2S)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 41040982
(2R)-N-ethyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 41040981
N-(tert-butylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 18091322
(2S)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoate
CID 2060293
N-(2,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 46630035
(2S)-N-(1,3-benzodioxol-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 2617616
(2R)-N-(4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide
CID 25340361
(2R)-N-(cyclopropylcarbamoyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 41082519
(2R)-N-(2-chloro-4-fluorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 2460676
(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7421035

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-(2-chloro-4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide (CID 2617602) is (2S)-N-(2-chloro-4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-(2-chloro-4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-(2-chloro-4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide is C[C@H](Sc1n[nH]c2nc3ccccc3n12)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of (2S)-N-(2-chloro-4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide?
The InChIKey is RPWVAYIHNNBPAT-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13ClFN5OS/c1-9(15(25)20-12-7-6-10(19)8-11(12)18)26-17-23-22-16-21-13-4-2-3-5-14(13)24(16)17/h2-9H,1H3,(H,20,25)(H,21,22)/t9-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide?
(2S)-N-(2-chloro-4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide has a molecular weight of 389.84 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide is sourced from PubChem (CID 2617602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).