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

C21H22N6O2S — CID 135490275

IUPAC2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
SMILESC=CCn1c(CNc2ccccc2)nnc1SCC(=O)N/N=C/c1ccccc1O
InChIInChI=1S/C21H22N6O2S/c1-2-12-27-19(14-22-17-9-4-3-5-10-17)24-26-21(27)30-15-20(29)25-23-13-16-8-6-7-11-18(16)28/h2-11,13,22,28H,1,12,14-15H2,(H,25,29)/b23-13+
InChIKeySUGSFOMDCDUYPN-YDZHTSKRSA-N
MW422.51 g/mol
LogP3.02
Rot. Bonds10

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

2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135490275) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135490275
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
SMILESC=CCn1c(CNc2ccccc2)nnc1SCC(=O)N/N=C/c1ccccc1O
InChIInChI=1S/C21H22N6O2S/c1-2-12-27-19(14-22-17-9-4-3-5-10-17)24-26-21(27)30-15-20(29)25-23-13-16-8-6-7-11-18(16)28/h2-11,13,22,28H,1,12,14-15H2,(H,25,29)/b23-13+
InChIKeySUGSFOMDCDUYPN-YDZHTSKRSA-N
XLogP3.02
TPSA104.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide (CID 135490275) is 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide is C=CCn1c(CNc2ccccc2)nnc1SCC(=O)N/N=C/c1ccccc1O.
What is the InChIKey of 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is SUGSFOMDCDUYPN-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-2-12-27-19(14-22-17-9-4-3-5-10-17)24-26-21(27)30-15-20(29)25-23-13-16-8-6-7-11-18(16)28/h2-11,13,22,28H,1,12,14-15H2,(H,25,29)/b23-13+.
What are the key properties of 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 422.51 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135490275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).