(2S)-1-[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one

C24H25ClN6O — CID 92992899

IUPAC(2S)-1-[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(C)n23)CC1)c1ccccc1
InChIInChI=1S/C24H25ClN6O/c1-3-19(17-7-5-4-6-8-17)23(32)29-11-13-30(14-12-29)24-26-21-15-18(25)9-10-20(21)22-28-27-16(2)31(22)24/h4-10,15,19H,3,11-14H2,1-2H3/t19-/m0/s1
InChIKeyVSPOQDJSAXYARL-IBGZPJMESA-N
MW448.96 g/mol
LogP4.08
Rot. Bonds4

About (2S)-1-[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one

(2S)-1-[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 92992899) has the molecular formula C24H25ClN6O and a molecular weight of 448.96 g/mol. Its IUPAC name is (2S)-1-[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID92992899
Molecular FormulaC24H25ClN6O
Molecular Weight448.96 g/mol
Exact Mass448.18
IUPAC Name(2S)-1-[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(C)n23)CC1)c1ccccc1
InChIInChI=1S/C24H25ClN6O/c1-3-19(17-7-5-4-6-8-17)23(32)29-11-13-30(14-12-29)24-26-21-15-18(25)9-10-20(21)22-28-27-16(2)31(22)24/h4-10,15,19H,3,11-14H2,1-2H3/t19-/m0/s1
InChIKeyVSPOQDJSAXYARL-IBGZPJMESA-N
XLogP4.08
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one with MolForge

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Related Compounds

(2S)-1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 98443889
(2S)-1-[(2S)-4-[8-chloro-3-(methoxymethyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-2-methylpiperazin-1-yl]-2-phenylbutan-1-one
CID 92993005
[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 46063636
4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-ethylpiperazine-1-carboxamide
CID 42864964
1-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 46063843
1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 46064475
1-[4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-methoxyethanone
CID 46063921
5-(4-benzylpiperidin-1-yl)-8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazoline
CID 46063233
4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-prop-2-enylpiperazine-1-carboxamide
CID 46064592
[4-(3-benzyl-8-chloro-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-cyclobutylmethanone
CID 46063607
1-[4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 42864737
[(2S)-4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 92992914

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one (CID 92992899) is (2S)-1-[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one is CC[C@H](C(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(C)n23)CC1)c1ccccc1.
What is the InChIKey of (2S)-1-[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is VSPOQDJSAXYARL-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25ClN6O/c1-3-19(17-7-5-4-6-8-17)23(32)29-11-13-30(14-12-29)24-26-21-15-18(25)9-10-20(21)22-28-27-16(2)31(22)24/h4-10,15,19H,3,11-14H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-1-[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one?
(2S)-1-[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 448.96 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 92992899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).