N-[(E)-anthracen-9-ylmethylideneamino]-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C31H31N5OS — CID 6884975

IUPACN-[(E)-anthracen-9-ylmethylideneamino]-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N/N=C/c2c3ccccc3cc3ccccc23)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H31N5OS/c1-5-36-29(21-14-16-24(17-15-21)31(2,3)4)34-35-30(36)38-20-28(37)33-32-19-27-25-12-8-6-10-22(25)18-23-11-7-9-13-26(23)27/h6-19H,5,20H2,1-4H3,(H,33,37)/b32-19+
InChIKeyFECLFLRXCUPTDU-BIZUNTBRSA-N
MW521.69 g/mol
LogP6.81
Rot. Bonds7

About N-[(E)-anthracen-9-ylmethylideneamino]-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(E)-anthracen-9-ylmethylideneamino]-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6884975) has the molecular formula C31H31N5OS and a molecular weight of 521.69 g/mol. Its IUPAC name is N-[(E)-anthracen-9-ylmethylideneamino]-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-anthracen-9-ylmethylideneamino]-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6884975
Molecular FormulaC31H31N5OS
Molecular Weight521.69 g/mol
Exact Mass521.22
IUPAC NameN-[(E)-anthracen-9-ylmethylideneamino]-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N/N=C/c2c3ccccc3cc3ccccc23)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H31N5OS/c1-5-36-29(21-14-16-24(17-15-21)31(2,3)4)34-35-30(36)38-20-28(37)33-32-19-27-25-12-8-6-10-22(25)18-23-11-7-9-13-26(23)27/h6-19H,5,20H2,1-4H3,(H,33,37)/b32-19+
InChIKeyFECLFLRXCUPTDU-BIZUNTBRSA-N
XLogP6.81
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.69
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135641725
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide
CID 6867126
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 6867330
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 1391695
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6886361
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 1125389
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 16637118
N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1125387
N-(2-tert-butylphenyl)-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3279121
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 51140495
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]acetamide
CID 6109540
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 6887081

Frequently Asked Questions

What is the IUPAC name of N-[(E)-anthracen-9-ylmethylideneamino]-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(E)-anthracen-9-ylmethylideneamino]-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6884975) is N-[(E)-anthracen-9-ylmethylideneamino]-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-anthracen-9-ylmethylideneamino]-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(E)-anthracen-9-ylmethylideneamino]-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)N/N=C/c2c3ccccc3cc3ccccc23)nnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(E)-anthracen-9-ylmethylideneamino]-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FECLFLRXCUPTDU-BIZUNTBRSA-N. The full InChI is InChI=1S/C31H31N5OS/c1-5-36-29(21-14-16-24(17-15-21)31(2,3)4)34-35-30(36)38-20-28(37)33-32-19-27-25-12-8-6-10-22(25)18-23-11-7-9-13-26(23)27/h6-19H,5,20H2,1-4H3,(H,33,37)/b32-19+.
What are the key properties of N-[(E)-anthracen-9-ylmethylideneamino]-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(E)-anthracen-9-ylmethylideneamino]-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 521.69 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-anthracen-9-ylmethylideneamino]-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6884975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).