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

C22H20N6O2S — CID 6130348

IUPACN-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(C)o3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C22H20N6O2S/c1-15-3-6-18(7-4-15)28-21(17-9-11-23-12-10-17)26-27-22(28)31-14-20(29)25-24-13-19-8-5-16(2)30-19/h3-13H,14H2,1-2H3,(H,25,29)/b24-13+
InChIKeyCGTFMVGVMZSMNJ-ZMOGYAJESA-N
MW432.51 g/mol
LogP3.78
Rot. Bonds7

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

N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6130348) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6130348
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC NameN-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(C)o3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C22H20N6O2S/c1-15-3-6-18(7-4-15)28-21(17-9-11-23-12-10-17)26-27-22(28)31-14-20(29)25-24-13-19-8-5-16(2)30-19/h3-13H,14H2,1-2H3,(H,25,29)/b24-13+
InChIKeyCGTFMVGVMZSMNJ-ZMOGYAJESA-N
XLogP3.78
TPSA98.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 1418144
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135810964
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]acetamide
CID 5457415
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide
CID 4501463
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 1051340
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6865482
N-[[4-(diethylamino)phenyl]methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3250025
N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4088796
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide
CID 6877927
N-[(E)-benzylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6886344
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 136757812
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6866857

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6130348) is N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(C)o3)nnc2-c2ccncc2)cc1.
What is the InChIKey of N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CGTFMVGVMZSMNJ-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H20N6O2S/c1-15-3-6-18(7-4-15)28-21(17-9-11-23-12-10-17)26-27-22(28)31-14-20(29)25-24-13-19-8-5-16(2)30-19/h3-13H,14H2,1-2H3,(H,25,29)/b24-13+.
What are the key properties of N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 432.51 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6130348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).