N-(2-methoxyethyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

C19H26N4O2S — CID 91635100

IUPACN-(2-methoxyethyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESC=CCn1c(SCc2ccccc2C(=O)NCCOC)nnc1C(C)C
InChIInChI=1S/C19H26N4O2S/c1-5-11-23-17(14(2)3)21-22-19(23)26-13-15-8-6-7-9-16(15)18(24)20-10-12-25-4/h5-9,14H,1,10-13H2,2-4H3,(H,20,24)
InChIKeyVHPUABDZIOTBIS-UHFFFAOYSA-N
MW374.51 g/mol
LogP3.26
Rot. Bonds10

About N-(2-methoxyethyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

N-(2-methoxyethyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 91635100) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID91635100
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC NameN-(2-methoxyethyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESC=CCn1c(SCc2ccccc2C(=O)NCCOC)nnc1C(C)C
InChIInChI=1S/C19H26N4O2S/c1-5-11-23-17(14(2)3)21-22-19(23)26-13-15-8-6-7-9-16(15)18(24)20-10-12-25-4/h5-9,14H,1,10-13H2,2-4H3,(H,20,24)
InChIKeyVHPUABDZIOTBIS-UHFFFAOYSA-N
XLogP3.26
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83274475
N-(2-methoxyethyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 91635238
N-[(4-fluorophenyl)methyl]-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 91635349
2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6464719
N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83284736
N-(2-methoxyethyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 42810617
N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 5234714
2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
CID 83275085
N-[(1R)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126366407
3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole
CID 19717160
3-[1-(4-methoxyphenoxy)ethyl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 17266496
3-(naphthalen-1-ylmethylsulfanyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639287

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-(2-methoxyethyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 91635100) is N-(2-methoxyethyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is C=CCn1c(SCc2ccccc2C(=O)NCCOC)nnc1C(C)C.
What is the InChIKey of N-(2-methoxyethyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is VHPUABDZIOTBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-5-11-23-17(14(2)3)21-22-19(23)26-13-15-8-6-7-9-16(15)18(24)20-10-12-25-4/h5-9,14H,1,10-13H2,2-4H3,(H,20,24).
What are the key properties of N-(2-methoxyethyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
N-(2-methoxyethyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 374.51 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 91635100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).