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

C19H20FN5O2S — CID 7413608

IUPAC(2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
SMILESCOc1ccc(Cc2nnc(S[C@@H](C)C(=O)Nc3ccccc3F)n2N)cc1
InChIInChI=1S/C19H20FN5O2S/c1-12(18(26)22-16-6-4-3-5-15(16)20)28-19-24-23-17(25(19)21)11-13-7-9-14(27-2)10-8-13/h3-10,12H,11,21H2,1-2H3,(H,22,26)/t12-/m0/s1
InChIKeyXJYGYMKJDYGSQD-LBPRGKRZSA-N
MW401.47 g/mol
LogP2.85
Rot. Bonds7

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

(2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide (PubChem CID 7413608) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
PubChem CID7413608
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC Name(2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
SMILESCOc1ccc(Cc2nnc(S[C@@H](C)C(=O)Nc3ccccc3F)n2N)cc1
InChIInChI=1S/C19H20FN5O2S/c1-12(18(26)22-16-6-4-3-5-15(16)20)28-19-24-23-17(25(19)21)11-13-7-9-14(27-2)10-8-13/h3-10,12H,11,21H2,1-2H3,(H,22,26)/t12-/m0/s1
InChIKeyXJYGYMKJDYGSQD-LBPRGKRZSA-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

(2R)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 8996181
(2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7413741
(2S)-N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7516164
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 78547050
(2S)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8996299
(2S)-2-[[4-amino-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 8996184
(2S)-N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7813775
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 42902503
2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 1315698
N-(2-fluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43883865
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 78589501
(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 2674370

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide (CID 7413608) is (2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide is COc1ccc(Cc2nnc(S[C@@H](C)C(=O)Nc3ccccc3F)n2N)cc1.
What is the InChIKey of (2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide?
The InChIKey is XJYGYMKJDYGSQD-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20FN5O2S/c1-12(18(26)22-16-6-4-3-5-15(16)20)28-19-24-23-17(25(19)21)11-13-7-9-14(27-2)10-8-13/h3-10,12H,11,21H2,1-2H3,(H,22,26)/t12-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide?
(2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)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 (2S)-2-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 7413608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).