(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C13H17N5O2S — CID 7561887

IUPAC(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCOc1ccc(-c2nnc(S[C@H](C)C(N)=O)n2N)cc1
InChIInChI=1S/C13H17N5O2S/c1-3-20-10-6-4-9(5-7-10)12-16-17-13(18(12)15)21-8(2)11(14)19/h4-8H,3,15H2,1-2H3,(H2,14,19)/t8-/m1/s1
InChIKeyJQSSGFCXOIYQTO-MRVPVSSYSA-N
MW307.38 g/mol
LogP1.02
Rot. Bonds6

About (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 7561887) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID7561887
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCOc1ccc(-c2nnc(S[C@H](C)C(N)=O)n2N)cc1
InChIInChI=1S/C13H17N5O2S/c1-3-20-10-6-4-9(5-7-10)12-16-17-13(18(12)15)21-8(2)11(14)19/h4-8H,3,15H2,1-2H3,(H2,14,19)/t8-/m1/s1
InChIKeyJQSSGFCXOIYQTO-MRVPVSSYSA-N
XLogP1.02
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7561883
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 9002720
(2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2485855
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide
CID 9002816
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7801161
methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7814008
(2S)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11924755
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11924754
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 7561809
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 662490
N-carbamoyl-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977053
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 46621001

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 7561887) is (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCOc1ccc(-c2nnc(S[C@H](C)C(N)=O)n2N)cc1.
What is the InChIKey of (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is JQSSGFCXOIYQTO-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-3-20-10-6-4-9(5-7-10)12-16-17-13(18(12)15)21-8(2)11(14)19/h4-8H,3,15H2,1-2H3,(H2,14,19)/t8-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 307.38 g/mol, XLogP of 1.02, 6 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-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 7561887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).