2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide

C30H33N5O3S — CID 6392440

IUPAC2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
SMILESCOc1ccc(/C(C)=N\NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H33N5O3S/c1-20(21-9-15-25(37-5)16-10-21)31-32-27(36)19-39-29-34-33-28(22-7-11-23(12-8-22)30(2,3)4)35(29)24-13-17-26(38-6)18-14-24/h7-18H,19H2,1-6H3,(H,32,36)/b31-20-
InChIKeyDDQRDCLUZWQDCQ-GTWSWNCMSA-N
MW543.69 g/mol
LogP5.88
Rot. Bonds9

About 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide

2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide (PubChem CID 6392440) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
PubChem CID6392440
Molecular FormulaC30H33N5O3S
Molecular Weight543.69 g/mol
Exact Mass543.23
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
SMILESCOc1ccc(/C(C)=N\NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H33N5O3S/c1-20(21-9-15-25(37-5)16-10-21)31-32-27(36)19-39-29-34-33-28(22-7-11-23(12-8-22)30(2,3)4)35(29)24-13-17-26(38-6)18-14-24/h7-18H,19H2,1-6H3,(H,32,36)/b31-20-
InChIKeyDDQRDCLUZWQDCQ-GTWSWNCMSA-N
XLogP5.88
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 55.88
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

N-[1-(4-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1394883
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]acetamide
CID 6132908
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-bromophenyl)ethylideneamino]acetamide
CID 4506537
2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-phenylphenyl)ethylideneamino]acetamide
CID 6132972
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 6367997
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6371756
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
CID 3944007
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 41201173
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-naphthalen-2-ylethylideneamino]acetamide
CID 6292027
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyridin-4-ylethylideneamino)acetamide
CID 3572107
[4-[(Z)-N-[[2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
CID 6347512
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 135642401

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide (CID 6392440) is 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide is COc1ccc(/C(C)=N\NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide?
The InChIKey is DDQRDCLUZWQDCQ-GTWSWNCMSA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-20(21-9-15-25(37-5)16-10-21)31-32-27(36)19-39-29-34-33-28(22-7-11-23(12-8-22)30(2,3)4)35(29)24-13-17-26(38-6)18-14-24/h7-18H,19H2,1-6H3,(H,32,36)/b31-20-.
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide?
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide has a molecular weight of 543.69 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 6392440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).