(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide

C12H14FN5OS — CID 41131519

IUPAC(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@@H](C)Sc2n[nH]c(N)n2)cc1F
InChIInChI=1S/C12H14FN5OS/c1-6-3-4-8(5-9(6)13)15-10(19)7(2)20-12-16-11(14)17-18-12/h3-5,7H,1-2H3,(H,15,19)(H3,14,16,17,18)/t7-/m1/s1
InChIKeyMSDNGDSBZODMDW-SSDOTTSWSA-N
MW295.34 g/mol
LogP1.95
Rot. Bonds4

About (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide

(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide (PubChem CID 41131519) has the molecular formula C12H14FN5OS and a molecular weight of 295.34 g/mol. Its IUPAC name is (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
PubChem CID41131519
Molecular FormulaC12H14FN5OS
Molecular Weight295.34 g/mol
Exact Mass295.09
IUPAC Name(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@@H](C)Sc2n[nH]c(N)n2)cc1F
InChIInChI=1S/C12H14FN5OS/c1-6-3-4-8(5-9(6)13)15-10(19)7(2)20-12-16-11(14)17-18-12/h3-5,7H,1-2H3,(H,15,19)(H3,14,16,17,18)/t7-/m1/s1
InChIKeyMSDNGDSBZODMDW-SSDOTTSWSA-N
XLogP1.95
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide?
The IUPAC name of (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide (CID 41131519) is (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide?
The canonical SMILES for (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide is Cc1ccc(NC(=O)[C@@H](C)Sc2n[nH]c(N)n2)cc1F.
What is the InChIKey of (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide?
The InChIKey is MSDNGDSBZODMDW-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H14FN5OS/c1-6-3-4-8(5-9(6)13)15-10(19)7(2)20-12-16-11(14)17-18-12/h3-5,7H,1-2H3,(H,15,19)(H3,14,16,17,18)/t7-/m1/s1.
What are the key properties of (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide?
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide has a molecular weight of 295.34 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide is sourced from PubChem (CID 41131519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).