(2S)-N-(2-methoxyethyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C12H22N4O4S — CID 9375949

IUPAC(2S)-N-(2-methoxyethyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOCCCn1c(S[C@@H](C)C(=O)NCCOC)n[nH]c1=O
InChIInChI=1S/C12H22N4O4S/c1-9(10(17)13-5-8-20-3)21-12-15-14-11(18)16(12)6-4-7-19-2/h9H,4-8H2,1-3H3,(H,13,17)(H,14,18)/t9-/m0/s1
InChIKeyDZIRUSLIIYIEEX-VIFPVBQESA-N
MW318.40 g/mol
LogP-0.15
Rot. Bonds10

About (2S)-N-(2-methoxyethyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(2-methoxyethyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 9375949) has the molecular formula C12H22N4O4S and a molecular weight of 318.40 g/mol. Its IUPAC name is (2S)-N-(2-methoxyethyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxyethyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID9375949
Molecular FormulaC12H22N4O4S
Molecular Weight318.40 g/mol
Exact Mass318.14
IUPAC Name(2S)-N-(2-methoxyethyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOCCCn1c(S[C@@H](C)C(=O)NCCOC)n[nH]c1=O
InChIInChI=1S/C12H22N4O4S/c1-9(10(17)13-5-8-20-3)21-12-15-14-11(18)16(12)6-4-7-19-2/h9H,4-8H2,1-3H3,(H,13,17)(H,14,18)/t9-/m0/s1
InChIKeyDZIRUSLIIYIEEX-VIFPVBQESA-N
XLogP-0.15
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-N-(2-methoxyethyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(2-methoxyethyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 9375949) is (2S)-N-(2-methoxyethyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2-methoxyethyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2-methoxyethyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is COCCCn1c(S[C@@H](C)C(=O)NCCOC)n[nH]c1=O.
What is the InChIKey of (2S)-N-(2-methoxyethyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is DZIRUSLIIYIEEX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22N4O4S/c1-9(10(17)13-5-8-20-3)21-12-15-14-11(18)16(12)6-4-7-19-2/h9H,4-8H2,1-3H3,(H,13,17)(H,14,18)/t9-/m0/s1.
What are the key properties of (2S)-N-(2-methoxyethyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(2-methoxyethyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 318.40 g/mol, XLogP of -0.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxyethyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 9375949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).