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

C19H20FN5O2S — CID 8996181

IUPAC(2R)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)Sc2nnc(Cc3ccc(F)cc3)n2N)cc1
InChIInChI=1S/C19H20FN5O2S/c1-12(18(26)22-15-7-9-16(27-2)10-8-15)28-19-24-23-17(25(19)21)11-13-3-5-14(20)6-4-13/h3-10,12H,11,21H2,1-2H3,(H,22,26)/t12-/m1/s1
InChIKeyMVNCLQFOXNYPAR-GFCCVEGCSA-N
MW401.47 g/mol
LogP2.85
Rot. Bonds7

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

(2R)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide (PubChem CID 8996181) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
PubChem CID8996181
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC Name(2R)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)Sc2nnc(Cc3ccc(F)cc3)n2N)cc1
InChIInChI=1S/C19H20FN5O2S/c1-12(18(26)22-15-7-9-16(27-2)10-8-15)28-19-24-23-17(25(19)21)11-13-3-5-14(20)6-4-13/h3-10,12H,11,21H2,1-2H3,(H,22,26)/t12-/m1/s1
InChIKeyMVNCLQFOXNYPAR-GFCCVEGCSA-N
XLogP2.85
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 7413608
(2S)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 8996184
(2S)-2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7743580
(2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7413741
(2S)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8996299
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7743579
(2S)-N-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7812828
N-(4-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17019726
(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7879548
(2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7989474
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7388080
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 55442782

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of (2R)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide (CID 8996181) is (2R)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)[C@@H](C)Sc2nnc(Cc3ccc(F)cc3)n2N)cc1.
What is the InChIKey of (2R)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide?
The InChIKey is MVNCLQFOXNYPAR-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20FN5O2S/c1-12(18(26)22-15-7-9-16(27-2)10-8-15)28-19-24-23-17(25(19)21)11-13-3-5-14(20)6-4-13/h3-10,12H,11,21H2,1-2H3,(H,22,26)/t12-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide?
(2R)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 401.47 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 8996181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).