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

C24H23N5OS — CID 42886138

IUPAC1-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCc1ccc(C(NCc2nnc3n(C)c(=O)c4ccccc4n23)c2cccs2)cc1
InChIInChI=1S/C24H23N5OS/c1-3-16-10-12-17(13-11-16)22(20-9-6-14-31-20)25-15-21-26-27-24-28(2)23(30)18-7-4-5-8-19(18)29(21)24/h4-14,22,25H,3,15H2,1-2H3
InChIKeyRFVNTRDDVRPLAQ-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.08
Rot. Bonds6

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

1-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 42886138) has the molecular formula C24H23N5OS and a molecular weight of 429.55 g/mol. Its IUPAC name is 1-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID42886138
Molecular FormulaC24H23N5OS
Molecular Weight429.55 g/mol
Exact Mass429.16
IUPAC Name1-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCc1ccc(C(NCc2nnc3n(C)c(=O)c4ccccc4n23)c2cccs2)cc1
InChIInChI=1S/C24H23N5OS/c1-3-16-10-12-17(13-11-16)22(20-9-6-14-31-20)25-15-21-26-27-24-28(2)23(30)18-7-4-5-8-19(18)29(21)24/h4-14,22,25H,3,15H2,1-2H3
InChIKeyRFVNTRDDVRPLAQ-UHFFFAOYSA-N
XLogP4.08
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

4-methyl-1-[[[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42892255
1-[(4-ethylanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17460472
1-(aminomethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 94830242
12-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 55995449
1-[[benzyl(propan-2-yl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18131514
2-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]phenyl]sulfanylacetamide
CID 51226896
4-methyl-1-[(2-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60561386
4-methyl-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 51190555
methyl 4-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]benzoate
CID 17447654
4-methyl-1-[[4-(trifluoromethoxy)anilino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 31418027
1-[[3-(hydroxymethyl)anilino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 110879806
1-[[benzyl(ethyl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18087361

Frequently Asked Questions

What is the IUPAC name of 1-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 42886138) is 1-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCc1ccc(C(NCc2nnc3n(C)c(=O)c4ccccc4n23)c2cccs2)cc1.
What is the InChIKey of 1-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is RFVNTRDDVRPLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5OS/c1-3-16-10-12-17(13-11-16)22(20-9-6-14-31-20)25-15-21-26-27-24-28(2)23(30)18-7-4-5-8-19(18)29(21)24/h4-14,22,25H,3,15H2,1-2H3.
What are the key properties of 1-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 429.55 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 42886138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).