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

C12H13ClFN5OS — CID 9272935

IUPAC(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
SMILESCc1nnc(S[C@@H](C)C(=O)Nc2ccc(F)cc2Cl)n1N
InChIInChI=1S/C12H13ClFN5OS/c1-6(21-12-18-17-7(2)19(12)15)11(20)16-10-4-3-8(14)5-9(10)13/h3-6H,15H2,1-2H3,(H,16,20)/t6-/m0/s1
InChIKeyMYXQJKXLQRZYOQ-LURJTMIESA-N
MW329.79 g/mol
LogP2.21
Rot. Bonds4

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

(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide (PubChem CID 9272935) has the molecular formula C12H13ClFN5OS and a molecular weight of 329.79 g/mol. Its IUPAC name is (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
PubChem CID9272935
Molecular FormulaC12H13ClFN5OS
Molecular Weight329.79 g/mol
Exact Mass329.05
IUPAC Name(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
SMILESCc1nnc(S[C@@H](C)C(=O)Nc2ccc(F)cc2Cl)n1N
InChIInChI=1S/C12H13ClFN5OS/c1-6(21-12-18-17-7(2)19(12)15)11(20)16-10-4-3-8(14)5-9(10)13/h3-6H,15H2,1-2H3,(H,16,20)/t6-/m0/s1
InChIKeyMYXQJKXLQRZYOQ-LURJTMIESA-N
XLogP2.21
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 7955087
(2R)-2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 9141772
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7743579
(2R)-N-(2-chloro-4-fluorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 2460676
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 7845228
(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7421035
(2R)-N-(2-chloro-4-fluorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2615777
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)propanamide
CID 21000009
N-(2-chloro-4-fluorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16535777
(2S)-N-(2-chloro-4-fluorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426822
N-(2-amino-4-fluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 63538268
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 3999073

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide (CID 9272935) is (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide is Cc1nnc(S[C@@H](C)C(=O)Nc2ccc(F)cc2Cl)n1N.
What is the InChIKey of (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide?
The InChIKey is MYXQJKXLQRZYOQ-LURJTMIESA-N. The full InChI is InChI=1S/C12H13ClFN5OS/c1-6(21-12-18-17-7(2)19(12)15)11(20)16-10-4-3-8(14)5-9(10)13/h3-6H,15H2,1-2H3,(H,16,20)/t6-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide?
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide has a molecular weight of 329.79 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide is sourced from PubChem (CID 9272935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).