3-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide

C20H22N4O2S — CID 17136882

IUPAC3-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
SMILESC=CCn1c(COC)nnc1SCCC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C20H22N4O2S/c1-3-12-24-18(14-26-2)22-23-20(24)27-13-11-19(25)21-17-10-6-8-15-7-4-5-9-16(15)17/h3-10H,1,11-14H2,2H3,(H,21,25)
InChIKeyIPADTWNACRCKPQ-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.88
Rot. Bonds9

About 3-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide

3-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide (PubChem CID 17136882) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name3-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
PubChem CID17136882
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name3-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
SMILESC=CCn1c(COC)nnc1SCCC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C20H22N4O2S/c1-3-12-24-18(14-26-2)22-23-20(24)27-13-11-19(25)21-17-10-6-8-15-7-4-5-9-16(15)17/h3-10H,1,11-14H2,2H3,(H,21,25)
InChIKeyIPADTWNACRCKPQ-UHFFFAOYSA-N
XLogP3.88
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 17136642
N-(4-chlorophenyl)-3-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17136872
2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 17136822
methyl 2-[[2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17136837
N-(2-chlorophenyl)-3-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17136630
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 126354879
2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 17304943
2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 21164853
N-(1,3-benzothiazol-2-yl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17136750
2-fluoro-N-[[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126358433
ethyl 4-cyano-3-methyl-5-[3-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-2-carboxylate
CID 17047648
2-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 3990387

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The IUPAC name of 3-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide (CID 17136882) is 3-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide.
What is the SMILES notation for 3-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The canonical SMILES for 3-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide is C=CCn1c(COC)nnc1SCCC(=O)Nc1cccc2ccccc12.
What is the InChIKey of 3-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The InChIKey is IPADTWNACRCKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-3-12-24-18(14-26-2)22-23-20(24)27-13-11-19(25)21-17-10-6-8-15-7-4-5-9-16(15)17/h3-10H,1,11-14H2,2H3,(H,21,25).
What are the key properties of 3-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
3-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide has a molecular weight of 382.49 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 17136882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).