4-methyl-1-[[[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C25H25N5OS — CID 42892255

IUPAC4-methyl-1-[[[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)c1ccc(C(NCc2nnc3n(C)c(=O)c4ccccc4n23)c2cccs2)cc1
InChIInChI=1S/C25H25N5OS/c1-16(2)17-10-12-18(13-11-17)23(21-9-6-14-32-21)26-15-22-27-28-25-29(3)24(31)19-7-4-5-8-20(19)30(22)25/h4-14,16,23,26H,15H2,1-3H3
InChIKeyAAUFKZQKXOXBNJ-UHFFFAOYSA-N
MW443.58 g/mol
LogP4.65
Rot. Bonds6

About 4-methyl-1-[[[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-methyl-1-[[[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 42892255) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is 4-methyl-1-[[[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-methyl-1-[[[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID42892255
Molecular FormulaC25H25N5OS
Molecular Weight443.58 g/mol
Exact Mass443.18
IUPAC Name4-methyl-1-[[[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)c1ccc(C(NCc2nnc3n(C)c(=O)c4ccccc4n23)c2cccs2)cc1
InChIInChI=1S/C25H25N5OS/c1-16(2)17-10-12-18(13-11-17)23(21-9-6-14-32-21)26-15-22-27-28-25-29(3)24(31)19-7-4-5-8-20(19)30(22)25/h4-14,16,23,26H,15H2,1-3H3
InChIKeyAAUFKZQKXOXBNJ-UHFFFAOYSA-N
XLogP4.65
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-methyl-1-[[[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 42892255) is 4-methyl-1-[[[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-methyl-1-[[[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-methyl-1-[[[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC(C)c1ccc(C(NCc2nnc3n(C)c(=O)c4ccccc4n23)c2cccs2)cc1.
What is the InChIKey of 4-methyl-1-[[[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is AAUFKZQKXOXBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-16(2)17-10-12-18(13-11-17)23(21-9-6-14-32-21)26-15-22-27-28-25-29(3)24(31)19-7-4-5-8-20(19)30(22)25/h4-14,16,23,26H,15H2,1-3H3.
What are the key properties of 4-methyl-1-[[[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-methyl-1-[[[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 443.58 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 42892255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).