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

C12H14FN5O2S — CID 62897703

IUPACN-(2-amino-4-fluorophenyl)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCn1c(SCCC(=O)Nc2ccc(F)cc2N)n[nH]c1=O
InChIInChI=1S/C12H14FN5O2S/c1-18-11(20)16-17-12(18)21-5-4-10(19)15-9-3-2-7(13)6-8(9)14/h2-3,6H,4-5,14H2,1H3,(H,15,19)(H,16,20)
InChIKeySNWOFAMAYIAAIM-UHFFFAOYSA-N
MW311.34 g/mol
LogP0.95
Rot. Bonds5

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

N-(2-amino-4-fluorophenyl)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 62897703) has the molecular formula C12H14FN5O2S and a molecular weight of 311.34 g/mol. Its IUPAC name is N-(2-amino-4-fluorophenyl)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-amino-4-fluorophenyl)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID62897703
Molecular FormulaC12H14FN5O2S
Molecular Weight311.34 g/mol
Exact Mass311.09
IUPAC NameN-(2-amino-4-fluorophenyl)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCn1c(SCCC(=O)Nc2ccc(F)cc2N)n[nH]c1=O
InChIInChI=1S/C12H14FN5O2S/c1-18-11(20)16-17-12(18)21-5-4-10(19)15-9-3-2-7(13)6-8(9)14/h2-3,6H,4-5,14H2,1H3,(H,15,19)(H,16,20)
InChIKeySNWOFAMAYIAAIM-UHFFFAOYSA-N
XLogP0.95
TPSA105.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-fluorophenyl)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(2-amino-4-fluorophenyl)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 62897703) is N-(2-amino-4-fluorophenyl)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-amino-4-fluorophenyl)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2-amino-4-fluorophenyl)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cn1c(SCCC(=O)Nc2ccc(F)cc2N)n[nH]c1=O.
What is the InChIKey of N-(2-amino-4-fluorophenyl)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is SNWOFAMAYIAAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O2S/c1-18-11(20)16-17-12(18)21-5-4-10(19)15-9-3-2-7(13)6-8(9)14/h2-3,6H,4-5,14H2,1H3,(H,15,19)(H,16,20).
What are the key properties of N-(2-amino-4-fluorophenyl)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(2-amino-4-fluorophenyl)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 311.34 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-fluorophenyl)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 62897703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).