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

C21H25N5O2S — CID 7879548

IUPAC(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
SMILESCOc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(C(C)C)cc3)n2N)cc1
InChIInChI=1S/C21H25N5O2S/c1-13(2)15-5-9-17(10-6-15)23-20(27)14(3)29-21-25-24-19(26(21)22)16-7-11-18(28-4)12-8-16/h5-14H,22H2,1-4H3,(H,23,27)/t14-/m0/s1
InChIKeyUBQLEAJDVBPGPL-AWEZNQCLSA-N
MW411.53 g/mol
LogP3.91
Rot. Bonds7

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

(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 7879548) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
PubChem CID7879548
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
SMILESCOc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(C(C)C)cc3)n2N)cc1
InChIInChI=1S/C21H25N5O2S/c1-13(2)15-5-9-17(10-6-15)23-20(27)14(3)29-21-25-24-19(26(21)22)16-7-11-18(28-4)12-8-16/h5-14H,22H2,1-4H3,(H,23,27)/t14-/m0/s1
InChIKeyUBQLEAJDVBPGPL-AWEZNQCLSA-N
XLogP3.91
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7879523
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7907279
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 18292665
(2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7989474
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 42902503
(2S)-N-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7812828
2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 112781816
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 46621001
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78764937
(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 8935017
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 3958616
(2S)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7650259

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
The IUPAC name of (2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide (CID 7879548) is (2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide is COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(C(C)C)cc3)n2N)cc1.
What is the InChIKey of (2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
The InChIKey is UBQLEAJDVBPGPL-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-13(2)15-5-9-17(10-6-15)23-20(27)14(3)29-21-25-24-19(26(21)22)16-7-11-18(28-4)12-8-16/h5-14H,22H2,1-4H3,(H,23,27)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 411.53 g/mol, XLogP of 3.91, 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)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 7879548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).