methyl (2E)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(phenylhydrazinylidene)acetate

C19H19N5O3S — CID 6375084

IUPACmethyl (2E)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(phenylhydrazinylidene)acetate
SMILESCOC(=O)/C(=N\Nc1ccccc1)Sc1nnc(-c2ccc(OC)cc2)n1C
InChIInChI=1S/C19H19N5O3S/c1-24-16(13-9-11-15(26-2)12-10-13)21-23-19(24)28-17(18(25)27-3)22-20-14-7-5-4-6-8-14/h4-12,20H,1-3H3/b22-17+
InChIKeyUYUMANREZBZZAZ-OQKWZONESA-N
MW397.46 g/mol
LogP3.18
Rot. Bonds5

About methyl (2E)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(phenylhydrazinylidene)acetate

methyl (2E)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(phenylhydrazinylidene)acetate (PubChem CID 6375084) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is methyl (2E)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(phenylhydrazinylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(phenylhydrazinylidene)acetate
PubChem CID6375084
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Namemethyl (2E)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(phenylhydrazinylidene)acetate
SMILESCOC(=O)/C(=N\Nc1ccccc1)Sc1nnc(-c2ccc(OC)cc2)n1C
InChIInChI=1S/C19H19N5O3S/c1-24-16(13-9-11-15(26-2)12-10-13)21-23-19(24)28-17(18(25)27-3)22-20-14-7-5-4-6-8-14/h4-12,20H,1-3H3/b22-17+
InChIKeyUYUMANREZBZZAZ-OQKWZONESA-N
XLogP3.18
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 methyl (2E)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(phenylhydrazinylidene)acetate?
The IUPAC name of methyl (2E)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(phenylhydrazinylidene)acetate (CID 6375084) is methyl (2E)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(phenylhydrazinylidene)acetate.
What is the SMILES notation for methyl (2E)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(phenylhydrazinylidene)acetate?
The canonical SMILES for methyl (2E)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(phenylhydrazinylidene)acetate is COC(=O)/C(=N\Nc1ccccc1)Sc1nnc(-c2ccc(OC)cc2)n1C.
What is the InChIKey of methyl (2E)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(phenylhydrazinylidene)acetate?
The InChIKey is UYUMANREZBZZAZ-OQKWZONESA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-24-16(13-9-11-15(26-2)12-10-13)21-23-19(24)28-17(18(25)27-3)22-20-14-7-5-4-6-8-14/h4-12,20H,1-3H3/b22-17+.
What are the key properties of methyl (2E)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(phenylhydrazinylidene)acetate?
methyl (2E)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(phenylhydrazinylidene)acetate has a molecular weight of 397.46 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(phenylhydrazinylidene)acetate is sourced from PubChem (CID 6375084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).