2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C13H17N5O2S2 — CID 17136752

IUPAC2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESC=CCn1c(COC)nnc1SCC(=O)Nc1nc(C)cs1
InChIInChI=1S/C13H17N5O2S2/c1-4-5-18-10(6-20-3)16-17-13(18)22-8-11(19)15-12-14-9(2)7-21-12/h4,7H,1,5-6,8H2,2-3H3,(H,14,15,19)
InChIKeyHFJWMCBHXUMDAS-UHFFFAOYSA-N
MW339.45 g/mol
LogP2.11
Rot. Bonds8

About 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 17136752) has the molecular formula C13H17N5O2S2 and a molecular weight of 339.45 g/mol. Its IUPAC name is 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID17136752
Molecular FormulaC13H17N5O2S2
Molecular Weight339.45 g/mol
Exact Mass339.08
IUPAC Name2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESC=CCn1c(COC)nnc1SCC(=O)Nc1nc(C)cs1
InChIInChI=1S/C13H17N5O2S2/c1-4-5-18-10(6-20-3)16-17-13(18)22-8-11(19)15-12-14-9(2)7-21-12/h4,7H,1,5-6,8H2,2-3H3,(H,14,15,19)
InChIKeyHFJWMCBHXUMDAS-UHFFFAOYSA-N
XLogP2.11
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methyl-1,3-thiazol-2-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5163093
N-(1,3-benzothiazol-2-yl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17136750
2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 6500572
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17136992
2-(4-methoxyphenyl)-N-[1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 3550705
2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 126361510
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 21378436
methyl 2-[[2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17136837
2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 17136822
N-[2-hydroxy-1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2966709
ethyl 2-[2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19733297
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126362166

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 17136752) is 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is C=CCn1c(COC)nnc1SCC(=O)Nc1nc(C)cs1.
What is the InChIKey of 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is HFJWMCBHXUMDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S2/c1-4-5-18-10(6-20-3)16-17-13(18)22-8-11(19)15-12-14-9(2)7-21-12/h4,7H,1,5-6,8H2,2-3H3,(H,14,15,19).
What are the key properties of 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 339.45 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 17136752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).