5-(methoxymethyl)-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

C21H24N4O3S — CID 26363451

IUPAC5-(methoxymethyl)-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESC=CCn1c(CNC(=O)c2ccc(COC)o2)nnc1SCc1cccc(C)c1
InChIInChI=1S/C21H24N4O3S/c1-4-10-25-19(12-22-20(26)18-9-8-17(28-18)13-27-3)23-24-21(25)29-14-16-7-5-6-15(2)11-16/h4-9,11H,1,10,12-14H2,2-3H3,(H,22,26)
InChIKeyOOGKZMDCVZNVLB-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.73
Rot. Bonds10

About 5-(methoxymethyl)-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

5-(methoxymethyl)-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 26363451) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 5-(methoxymethyl)-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(methoxymethyl)-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID26363451
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name5-(methoxymethyl)-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESC=CCn1c(CNC(=O)c2ccc(COC)o2)nnc1SCc1cccc(C)c1
InChIInChI=1S/C21H24N4O3S/c1-4-10-25-19(12-22-20(26)18-9-8-17(28-18)13-27-3)23-24-21(25)29-14-16-7-5-6-15(2)11-16/h4-9,11H,1,10,12-14H2,2-3H3,(H,22,26)
InChIKeyOOGKZMDCVZNVLB-UHFFFAOYSA-N
XLogP3.73
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(methoxymethyl)-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-(1-methylpyrrol-3-yl)acetamide
CID 26346520
3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide
CID 142257255
N-benzyl-5-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide
CID 59856003
N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 1296048
4-chloro-N-[[5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 4012258
N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 4618864
3-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 3495231
3-[(3,4-dimethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 21165752
N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 3891187
N-[[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 3978072
methyl 2-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126355867
N-(2-methoxyethyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 91635238

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of 5-(methoxymethyl)-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 26363451) is 5-(methoxymethyl)-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-(methoxymethyl)-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for 5-(methoxymethyl)-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is C=CCn1c(CNC(=O)c2ccc(COC)o2)nnc1SCc1cccc(C)c1.
What is the InChIKey of 5-(methoxymethyl)-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is OOGKZMDCVZNVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-4-10-25-19(12-22-20(26)18-9-8-17(28-18)13-27-3)23-24-21(25)29-14-16-7-5-6-15(2)11-16/h4-9,11H,1,10,12-14H2,2-3H3,(H,22,26).
What are the key properties of 5-(methoxymethyl)-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
5-(methoxymethyl)-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 26363451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).