4-[(2-tert-butyl-6-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-N,N-didodecyl-3-methoxyaniline

C42H72N6O — CID 90445350

IUPAC4-[(2-tert-butyl-6-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-N,N-didodecyl-3-methoxyaniline
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)c1ccc(/N=C2/C(C(C)C)=Nn3nc(C(C)(C)C)nc32)c(OC)c1
InChIInChI=1S/C42H72N6O/c1-9-11-13-15-17-19-21-23-25-27-31-47(32-28-26-24-22-20-18-16-14-12-10-2)35-29-30-36(37(33-35)49-8)43-39-38(34(3)4)45-48-40(39)44-41(46-48)42(5,6)7/h29-30,33-34H,9-28,31-32H2,1-8H3/b43-39-
InChIKeyOTHVILMIHWQTDD-MBJURZOESA-N
MW677.08 g/mol
LogP12.23
Rot. Bonds26

About 4-[(2-tert-butyl-6-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-N,N-didodecyl-3-methoxyaniline

4-[(2-tert-butyl-6-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-N,N-didodecyl-3-methoxyaniline (PubChem CID 90445350) has the molecular formula C42H72N6O and a molecular weight of 677.08 g/mol. Its IUPAC name is 4-[(2-tert-butyl-6-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-N,N-didodecyl-3-methoxyaniline.

Molecular Properties

Compound Name4-[(2-tert-butyl-6-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-N,N-didodecyl-3-methoxyaniline
PubChem CID90445350
Molecular FormulaC42H72N6O
Molecular Weight677.08 g/mol
Exact Mass676.58
IUPAC Name4-[(2-tert-butyl-6-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-N,N-didodecyl-3-methoxyaniline
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)c1ccc(/N=C2/C(C(C)C)=Nn3nc(C(C)(C)C)nc32)c(OC)c1
InChIInChI=1S/C42H72N6O/c1-9-11-13-15-17-19-21-23-25-27-31-47(32-28-26-24-22-20-18-16-14-12-10-2)35-29-30-36(37(33-35)49-8)43-39-38(34(3)4)45-48-40(39)44-41(46-48)42(5,6)7/h29-30,33-34H,9-28,31-32H2,1-8H3/b43-39-
InChIKeyOTHVILMIHWQTDD-MBJURZOESA-N
XLogP12.23
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.08
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butyl-6-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-N,N-didodecyl-3-methoxyaniline?
The IUPAC name of 4-[(2-tert-butyl-6-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-N,N-didodecyl-3-methoxyaniline (CID 90445350) is 4-[(2-tert-butyl-6-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-N,N-didodecyl-3-methoxyaniline.
What is the SMILES notation for 4-[(2-tert-butyl-6-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-N,N-didodecyl-3-methoxyaniline?
The canonical SMILES for 4-[(2-tert-butyl-6-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-N,N-didodecyl-3-methoxyaniline is CCCCCCCCCCCCN(CCCCCCCCCCCC)c1ccc(/N=C2/C(C(C)C)=Nn3nc(C(C)(C)C)nc32)c(OC)c1.
What is the InChIKey of 4-[(2-tert-butyl-6-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-N,N-didodecyl-3-methoxyaniline?
The InChIKey is OTHVILMIHWQTDD-MBJURZOESA-N. The full InChI is InChI=1S/C42H72N6O/c1-9-11-13-15-17-19-21-23-25-27-31-47(32-28-26-24-22-20-18-16-14-12-10-2)35-29-30-36(37(33-35)49-8)43-39-38(34(3)4)45-48-40(39)44-41(46-48)42(5,6)7/h29-30,33-34H,9-28,31-32H2,1-8H3/b43-39-.
What are the key properties of 4-[(2-tert-butyl-6-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-N,N-didodecyl-3-methoxyaniline?
4-[(2-tert-butyl-6-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-N,N-didodecyl-3-methoxyaniline has a molecular weight of 677.08 g/mol, XLogP of 12.23, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tert-butyl-6-propan-2-ylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)amino]-N,N-didodecyl-3-methoxyaniline is sourced from PubChem (CID 90445350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).