(2S)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide

C16H14Cl2N6OS — CID 7269820

IUPAC(2S)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2Cl)n1N)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C16H14Cl2N6OS/c1-9(15(25)21-13-7-6-10(17)8-20-13)26-16-23-22-14(24(16)19)11-4-2-3-5-12(11)18/h2-9H,19H2,1H3,(H,20,21,25)/t9-/m0/s1
InChIKeyHOCWXSQRJFVPKQ-VIFPVBQESA-N
MW409.30 g/mol
LogP3.48
Rot. Bonds5

About (2S)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide

(2S)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide (PubChem CID 7269820) has the molecular formula C16H14Cl2N6OS and a molecular weight of 409.30 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
PubChem CID7269820
Molecular FormulaC16H14Cl2N6OS
Molecular Weight409.30 g/mol
Exact Mass408.03
IUPAC Name(2S)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2Cl)n1N)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C16H14Cl2N6OS/c1-9(15(25)21-13-7-6-10(17)8-20-13)26-16-23-22-14(24(16)19)11-4-2-3-5-12(11)18/h2-9H,19H2,1H3,(H,20,21,25)/t9-/m0/s1
InChIKeyHOCWXSQRJFVPKQ-VIFPVBQESA-N
XLogP3.48
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 7955121
(2S)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 40797731
(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 7269814
(2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 7989573
N-(5-chloro-2-pyridinyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78285132
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 78457593
(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 41215772
(2S)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 2603225
(2R)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 7955116
(2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41179965
(2S)-N-(5-chloro-2-pyridinyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 2630257
N-(5-chloro-2-pyridinyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 4793199

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide?
The IUPAC name of (2S)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide (CID 7269820) is (2S)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide?
The canonical SMILES for (2S)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide is C[C@H](Sc1nnc(-c2ccccc2Cl)n1N)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of (2S)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide?
The InChIKey is HOCWXSQRJFVPKQ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14Cl2N6OS/c1-9(15(25)21-13-7-6-10(17)8-20-13)26-16-23-22-14(24(16)19)11-4-2-3-5-12(11)18/h2-9H,19H2,1H3,(H,20,21,25)/t9-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide?
(2S)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide has a molecular weight of 409.30 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide is sourced from PubChem (CID 7269820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).