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

C18H19N5O2S — CID 7879523

IUPAC(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESCOc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccccc3)n2N)cc1
InChIInChI=1S/C18H19N5O2S/c1-12(17(24)20-14-6-4-3-5-7-14)26-18-22-21-16(23(18)19)13-8-10-15(25-2)11-9-13/h3-12H,19H2,1-2H3,(H,20,24)/t12-/m0/s1
InChIKeyXVAUIPPNLQXWNV-LBPRGKRZSA-N
MW369.45 g/mol
LogP2.79
Rot. Bonds6

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

(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (PubChem CID 7879523) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
PubChem CID7879523
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
SMILESCOc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccccc3)n2N)cc1
InChIInChI=1S/C18H19N5O2S/c1-12(17(24)20-14-6-4-3-5-7-14)26-18-22-21-16(23(18)19)13-8-10-15(25-2)11-9-13/h3-12H,19H2,1-2H3,(H,20,24)/t12-/m0/s1
InChIKeyXVAUIPPNLQXWNV-LBPRGKRZSA-N
XLogP2.79
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.79
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-(4-propan-2-ylphenyl)propanamide
CID 7879548
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-naphthalen-1-ylpropanamide
CID 42902503
(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
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 46621001
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 45015339
(2R)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 2618654
(2S)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 7961899
(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-(2,2,2-trifluoroethyl)propanamide
CID 78764937
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7801161

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The IUPAC name of (2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (CID 7879523) is (2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The canonical SMILES for (2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccccc3)n2N)cc1.
What is the InChIKey of (2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
The InChIKey is XVAUIPPNLQXWNV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-12(17(24)20-14-6-4-3-5-7-14)26-18-22-21-16(23(18)19)13-8-10-15(25-2)11-9-13/h3-12H,19H2,1-2H3,(H,20,24)/t12-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?
(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide has a molecular weight of 369.45 g/mol, XLogP of 2.79, 6 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-phenylpropanamide is sourced from PubChem (CID 7879523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).