2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide

C22H22N6O3S — CID 1225216

IUPAC2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide
SMILESC=CCn1c(CNc2ccccc2)nnc1SCC(=O)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N6O3S/c1-2-10-28-20(13-23-17-6-4-3-5-7-17)25-27-22(28)32-14-21(29)26-24-12-16-8-9-18-19(11-16)31-15-30-18/h2-9,11-12,23H,1,10,13-15H2,(H,26,29)
InChIKeyVRRLPPACFCNTMZ-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.05
Rot. Bonds10

About 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide

2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide (PubChem CID 1225216) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide.

Molecular Properties

Compound Name2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide
PubChem CID1225216
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide
SMILESC=CCn1c(CNc2ccccc2)nnc1SCC(=O)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N6O3S/c1-2-10-28-20(13-23-17-6-4-3-5-7-17)25-27-22(28)32-14-21(29)26-24-12-16-8-9-18-19(11-16)31-15-30-18/h2-9,11-12,23H,1,10,13-15H2,(H,26,29)
InChIKeyVRRLPPACFCNTMZ-UHFFFAOYSA-N
XLogP3.05
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
CID 5454837
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide
CID 1028052
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51389072
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5457244
N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19577348
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135533732
2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide
CID 5209153
2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methylideneamino]acetamide
CID 999804
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1028098
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 6870598
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5400526
2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(6-methyl-2-pyridinyl)methylideneamino]acetamide
CID 51389057

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide?
The IUPAC name of 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide (CID 1225216) is 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide.
What is the SMILES notation for 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide?
The canonical SMILES for 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide is C=CCn1c(CNc2ccccc2)nnc1SCC(=O)NN=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide?
The InChIKey is VRRLPPACFCNTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-2-10-28-20(13-23-17-6-4-3-5-7-17)25-27-22(28)32-14-21(29)26-24-12-16-8-9-18-19(11-16)31-15-30-18/h2-9,11-12,23H,1,10,13-15H2,(H,26,29).
What are the key properties of 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide?
2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide has a molecular weight of 450.52 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide is sourced from PubChem (CID 1225216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).