(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide

C12H20N4O2S — CID 9377947

IUPAC(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@H](C)Sc1nnc(C)n1C1CC1
InChIInChI=1S/C12H20N4O2S/c1-8(11(17)13-6-7-18-3)19-12-15-14-9(2)16(12)10-4-5-10/h8,10H,4-7H2,1-3H3,(H,13,17)/t8-/m0/s1
InChIKeyUWMJGNWITGQKME-QMMMGPOBSA-N
MW284.39 g/mol
LogP1.16
Rot. Bonds7

About (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide

(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide (PubChem CID 9377947) has the molecular formula C12H20N4O2S and a molecular weight of 284.39 g/mol. Its IUPAC name is (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
PubChem CID9377947
Molecular FormulaC12H20N4O2S
Molecular Weight284.39 g/mol
Exact Mass284.13
IUPAC Name(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@H](C)Sc1nnc(C)n1C1CC1
InChIInChI=1S/C12H20N4O2S/c1-8(11(17)13-6-7-18-3)19-12-15-14-9(2)16(12)10-4-5-10/h8,10H,4-7H2,1-3H3,(H,13,17)/t8-/m0/s1
InChIKeyUWMJGNWITGQKME-QMMMGPOBSA-N
XLogP1.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide (CID 9377947) is (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)[C@H](C)Sc1nnc(C)n1C1CC1.
What is the InChIKey of (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide?
The InChIKey is UWMJGNWITGQKME-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-8(11(17)13-6-7-18-3)19-12-15-14-9(2)16(12)10-4-5-10/h8,10H,4-7H2,1-3H3,(H,13,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide?
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide has a molecular weight of 284.39 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 9377947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).