2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide

C21H20N8O2S — CID 5434289

IUPAC2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
SMILESC=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N/N=C\c1cccc(O)c1
InChIInChI=1S/C21H20N8O2S/c1-2-10-28-19(13-29-18-9-4-3-8-17(18)23-27-29)24-26-21(28)32-14-20(31)25-22-12-15-6-5-7-16(30)11-15/h2-9,11-12,30H,1,10,13-14H2,(H,25,31)/b22-12-
InChIKeyUYVDVOIYTHLIHG-UUYOSTAYSA-N
MW448.51 g/mol
LogP2.21
Rot. Bonds9

About 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide

2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 5434289) has the molecular formula C21H20N8O2S and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
PubChem CID5434289
Molecular FormulaC21H20N8O2S
Molecular Weight448.51 g/mol
Exact Mass448.14
IUPAC Name2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
SMILESC=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N/N=C\c1cccc(O)c1
InChIInChI=1S/C21H20N8O2S/c1-2-10-28-19(13-29-18-9-4-3-8-17(18)23-27-29)24-26-21(28)32-14-20(31)25-22-12-15-6-5-7-16(30)11-15/h2-9,11-12,30H,1,10,13-14H2,(H,25,31)/b22-12-
InChIKeyUYVDVOIYTHLIHG-UUYOSTAYSA-N
XLogP2.21
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 6313359
2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136670430
2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide
CID 1028296
3-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylpropanamide
CID 28694900
2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 990349
2-(benzotriazol-1-yl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 8976200
methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3249828
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 5399990
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1028098
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3127178
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide
CID 3127176
2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
CID 5454837

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide (CID 5434289) is 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide is C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N/N=C\c1cccc(O)c1.
What is the InChIKey of 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is UYVDVOIYTHLIHG-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H20N8O2S/c1-2-10-28-19(13-29-18-9-4-3-8-17(18)23-27-29)24-26-21(28)32-14-20(31)25-22-12-15-6-5-7-16(30)11-15/h2-9,11-12,30H,1,10,13-14H2,(H,25,31)/b22-12-.
What are the key properties of 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide?
2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 448.51 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 5434289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).