4-[5-[[6-tert-butyl-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]methyl]thiophen-2-yl]morpholine

C24H27N5O2S — CID 123775502

IUPAC4-[5-[[6-tert-butyl-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]methyl]thiophen-2-yl]morpholine
SMILESCOc1ccccc1-c1nnc2c(=Cc3ccc(N4CCOCC4)s3)c(C(C)(C)C)nn12
InChIInChI=1S/C24H27N5O2S/c1-24(2,3)21-18(15-16-9-10-20(32-16)28-11-13-31-14-12-28)23-26-25-22(29(23)27-21)17-7-5-6-8-19(17)30-4/h5-10,15H,11-14H2,1-4H3
InChIKeyIBDRTPKWWLPQHR-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.54
Rot. Bonds4

About 4-[5-[[6-tert-butyl-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]methyl]thiophen-2-yl]morpholine

4-[5-[[6-tert-butyl-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]methyl]thiophen-2-yl]morpholine (PubChem CID 123775502) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 4-[5-[[6-tert-butyl-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]methyl]thiophen-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-[[6-tert-butyl-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]methyl]thiophen-2-yl]morpholine
PubChem CID123775502
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name4-[5-[[6-tert-butyl-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]methyl]thiophen-2-yl]morpholine
SMILESCOc1ccccc1-c1nnc2c(=Cc3ccc(N4CCOCC4)s3)c(C(C)(C)C)nn12
InChIInChI=1S/C24H27N5O2S/c1-24(2,3)21-18(15-16-9-10-20(32-16)28-11-13-31-14-12-28)23-26-25-22(29(23)27-21)17-7-5-6-8-19(17)30-4/h5-10,15H,11-14H2,1-4H3
InChIKeyIBDRTPKWWLPQHR-UHFFFAOYSA-N
XLogP3.54
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[6-tert-butyl-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]methyl]thiophen-2-yl]morpholine?
The IUPAC name of 4-[5-[[6-tert-butyl-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]methyl]thiophen-2-yl]morpholine (CID 123775502) is 4-[5-[[6-tert-butyl-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]methyl]thiophen-2-yl]morpholine.
What is the SMILES notation for 4-[5-[[6-tert-butyl-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]methyl]thiophen-2-yl]morpholine?
The canonical SMILES for 4-[5-[[6-tert-butyl-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]methyl]thiophen-2-yl]morpholine is COc1ccccc1-c1nnc2c(=Cc3ccc(N4CCOCC4)s3)c(C(C)(C)C)nn12.
What is the InChIKey of 4-[5-[[6-tert-butyl-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]methyl]thiophen-2-yl]morpholine?
The InChIKey is IBDRTPKWWLPQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-24(2,3)21-18(15-16-9-10-20(32-16)28-11-13-31-14-12-28)23-26-25-22(29(23)27-21)17-7-5-6-8-19(17)30-4/h5-10,15H,11-14H2,1-4H3.
What are the key properties of 4-[5-[[6-tert-butyl-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]methyl]thiophen-2-yl]morpholine?
4-[5-[[6-tert-butyl-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]methyl]thiophen-2-yl]morpholine has a molecular weight of 449.58 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[6-tert-butyl-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]methyl]thiophen-2-yl]morpholine is sourced from PubChem (CID 123775502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).