N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide

C12H17N5O2S2 — CID 104817411

IUPACN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
SMILESCCOc1n[nH]c(NC(=O)CCSCc2csc(C)n2)n1
InChIInChI=1S/C12H17N5O2S2/c1-3-19-12-15-11(16-17-12)14-10(18)4-5-20-6-9-7-21-8(2)13-9/h7H,3-6H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyJMWDHAVDSLSWMA-UHFFFAOYSA-N
MW327.44 g/mol
LogP2.23
Rot. Bonds8

About N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide

N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (PubChem CID 104817411) has the molecular formula C12H17N5O2S2 and a molecular weight of 327.44 g/mol. Its IUPAC name is N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
PubChem CID104817411
Molecular FormulaC12H17N5O2S2
Molecular Weight327.44 g/mol
Exact Mass327.08
IUPAC NameN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
SMILESCCOc1n[nH]c(NC(=O)CCSCc2csc(C)n2)n1
InChIInChI=1S/C12H17N5O2S2/c1-3-19-12-15-11(16-17-12)14-10(18)4-5-20-6-9-7-21-8(2)13-9/h7H,3-6H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyJMWDHAVDSLSWMA-UHFFFAOYSA-N
XLogP2.23
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 52.23
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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Related Compounds

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3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(5-propan-2-yl-1H-pyrazol-3-yl)propanamide
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ethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate
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N-cyclopentyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
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N-(3-acetamidophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
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N-(2-amino-2-oxoethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The IUPAC name of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (CID 104817411) is N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is CCOc1n[nH]c(NC(=O)CCSCc2csc(C)n2)n1.
What is the InChIKey of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The InChIKey is JMWDHAVDSLSWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S2/c1-3-19-12-15-11(16-17-12)14-10(18)4-5-20-6-9-7-21-8(2)13-9/h7H,3-6H2,1-2H3,(H2,14,15,16,17,18).
What are the key properties of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide has a molecular weight of 327.44 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 104817411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).