N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C22H18N6O3S — CID 135871333

IUPACN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C22H18N6O3S/c29-18-7-6-15(12-19(18)30)13-24-25-20(31)14-32-22-27-26-21(16-8-10-23-11-9-16)28(22)17-4-2-1-3-5-17/h1-13,29-30H,14H2,(H,25,31)/b24-13+
InChIKeyQNRZTTQYTCJTHJ-ZMOGYAJESA-N
MW446.49 g/mol
LogP2.98
Rot. Bonds7

About N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 135871333) has the molecular formula C22H18N6O3S and a molecular weight of 446.49 g/mol. Its IUPAC name is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID135871333
Molecular FormulaC22H18N6O3S
Molecular Weight446.49 g/mol
Exact Mass446.12
IUPAC NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C22H18N6O3S/c29-18-7-6-15(12-19(18)30)13-24-25-20(31)14-32-22-27-26-21(16-8-10-23-11-9-16)28(22)17-4-2-1-3-5-17/h1-13,29-30H,14H2,(H,25,31)/b24-13+
InChIKeyQNRZTTQYTCJTHJ-ZMOGYAJESA-N
XLogP2.98
TPSA125.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 135871333) is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is QNRZTTQYTCJTHJ-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H18N6O3S/c29-18-7-6-15(12-19(18)30)13-24-25-20(31)14-32-22-27-26-21(16-8-10-23-11-9-16)28(22)17-4-2-1-3-5-17/h1-13,29-30H,14H2,(H,25,31)/b24-13+.
What are the key properties of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 446.49 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135871333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).