2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide

C30H29N7OS — CID 6867089

IUPAC2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C30H29N7OS/c1-20-10-14-24(15-11-20)29-33-34-30(36(29)25-16-12-21(2)13-17-25)39-19-28(38)32-31-18-27-22(3)35-37(23(27)4)26-8-6-5-7-9-26/h5-18H,19H2,1-4H3,(H,32,38)/b31-18+
InChIKeyMYIJWJUQBLLHKV-FDAWAROLSA-N
MW535.68 g/mol
LogP5.60
Rot. Bonds8

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

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide (PubChem CID 6867089) has the molecular formula C30H29N7OS and a molecular weight of 535.68 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
PubChem CID6867089
Molecular FormulaC30H29N7OS
Molecular Weight535.68 g/mol
Exact Mass535.22
IUPAC Name2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C30H29N7OS/c1-20-10-14-24(15-11-20)29-33-34-30(36(29)25-16-12-21(2)13-17-25)39-19-28(38)32-31-18-27-22(3)35-37(23(27)4)26-8-6-5-7-9-26/h5-18H,19H2,1-4H3,(H,32,38)/b31-18+
InChIKeyMYIJWJUQBLLHKV-FDAWAROLSA-N
XLogP5.60
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 55.60
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide (CID 6867089) is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide is Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is MYIJWJUQBLLHKV-FDAWAROLSA-N. The full InChI is InChI=1S/C30H29N7OS/c1-20-10-14-24(15-11-20)29-33-34-30(36(29)25-16-12-21(2)13-17-25)39-19-28(38)32-31-18-27-22(3)35-37(23(27)4)26-8-6-5-7-9-26/h5-18H,19H2,1-4H3,(H,32,38)/b31-18+.
What are the key properties of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 535.68 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 6867089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).