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

C21H23N5O2S — CID 42810617

IUPACN-(2-methoxyethyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESC=CCn1c(SCc2ccc(C(=O)NCCOC)cc2)nnc1-c1ccncc1
InChIInChI=1S/C21H23N5O2S/c1-3-13-26-19(17-8-10-22-11-9-17)24-25-21(26)29-15-16-4-6-18(7-5-16)20(27)23-12-14-28-2/h3-11H,1,12-15H2,2H3,(H,23,27)
InChIKeyZEMGVWCSWJACPP-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.19
Rot. Bonds10

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

N-(2-methoxyethyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 42810617) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID42810617
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC NameN-(2-methoxyethyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESC=CCn1c(SCc2ccc(C(=O)NCCOC)cc2)nnc1-c1ccncc1
InChIInChI=1S/C21H23N5O2S/c1-3-13-26-19(17-8-10-22-11-9-17)24-25-21(26)29-15-16-4-6-18(7-5-16)20(27)23-12-14-28-2/h3-11H,1,12-15H2,2H3,(H,23,27)
InChIKeyZEMGVWCSWJACPP-UHFFFAOYSA-N
XLogP3.19
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-aminophenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 164615117
4-[5-(2-methoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 78827288
1-(4-ethylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2711987
N-(2-methoxyethyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 91635238
N-butan-2-yl-4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810659
4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42810899
3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 2039910
N-(2-methoxyethyl)-4-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 97036019
N-cyclopropyl-4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 46134903
4-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42810676
4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine
CID 3757954
N-[2-(3-fluorophenoxy)ethyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78900142

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-(2-methoxyethyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 42810617) is N-(2-methoxyethyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-(2-methoxyethyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is C=CCn1c(SCc2ccc(C(=O)NCCOC)cc2)nnc1-c1ccncc1.
What is the InChIKey of N-(2-methoxyethyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is ZEMGVWCSWJACPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-3-13-26-19(17-8-10-22-11-9-17)24-25-21(26)29-15-16-4-6-18(7-5-16)20(27)23-12-14-28-2/h3-11H,1,12-15H2,2H3,(H,23,27).
What are the key properties of N-(2-methoxyethyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
N-(2-methoxyethyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 409.52 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 42810617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).