5-(4-benzylpiperidin-1-yl)-8-chloro-3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazoline

C25H22ClN5S — CID 42864375

IUPAC5-(4-benzylpiperidin-1-yl)-8-chloro-3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazoline
SMILESClc1ccc2c(c1)nc(N1CCC(Cc3ccccc3)CC1)n1c(-c3cccs3)nnc21
InChIInChI=1S/C25H22ClN5S/c26-19-8-9-20-21(16-19)27-25(31-23(20)28-29-24(31)22-7-4-14-32-22)30-12-10-18(11-13-30)15-17-5-2-1-3-6-17/h1-9,14,16,18H,10-13,15H2
InChIKeyCPSRJJXLCYKIEB-UHFFFAOYSA-N
MW460.01 g/mol
LogP6.12
Rot. Bonds4

About 5-(4-benzylpiperidin-1-yl)-8-chloro-3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazoline

5-(4-benzylpiperidin-1-yl)-8-chloro-3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazoline (PubChem CID 42864375) has the molecular formula C25H22ClN5S and a molecular weight of 460.01 g/mol. Its IUPAC name is 5-(4-benzylpiperidin-1-yl)-8-chloro-3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazoline.

Molecular Properties

Compound Name5-(4-benzylpiperidin-1-yl)-8-chloro-3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazoline
PubChem CID42864375
Molecular FormulaC25H22ClN5S
Molecular Weight460.01 g/mol
Exact Mass459.13
IUPAC Name5-(4-benzylpiperidin-1-yl)-8-chloro-3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazoline
SMILESClc1ccc2c(c1)nc(N1CCC(Cc3ccccc3)CC1)n1c(-c3cccs3)nnc21
InChIInChI=1S/C25H22ClN5S/c26-19-8-9-20-21(16-19)27-25(31-23(20)28-29-24(31)22-7-4-14-32-22)30-12-10-18(11-13-30)15-17-5-2-1-3-6-17/h1-9,14,16,18H,10-13,15H2
InChIKeyCPSRJJXLCYKIEB-UHFFFAOYSA-N
XLogP6.12
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.01
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(4-benzylpiperidin-1-yl)-8-chloro-3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazoline with MolForge

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Related Compounds

5-(4-benzylpiperidin-1-yl)-8-chloro-3-methyl-[1,2,4]triazolo[4,3-c]quinazoline
CID 46063233
[(2R)-4-(8-chloro-3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
CID 92992969
3-benzyl-8-chloro-5-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline
CID 46063214
[4-(3-benzyl-8-chloro-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-cyclobutylmethanone
CID 46063607
8-chloro-3-(2-chlorophenyl)-5-piperidin-1-yl-[1,2,4]triazolo[4,3-c]quinazoline
CID 46063238
8-chloro-3-(2-methoxyphenyl)-5-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]quinazoline
CID 42864387
5-(4-benzylpiperidin-1-yl)-3-(3,5-dimethoxyphenyl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazoline
CID 46063439
2-(4-benzylpiperidin-1-yl)-5-chloro-1,3-benzothiazole
CID 171988061
4-[8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
CID 46063286
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-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-methoxyethanone
CID 46063921
ethyl 1-[8-chloro-3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-4-carboxylate
CID 42864342

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperidin-1-yl)-8-chloro-3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazoline?
The IUPAC name of 5-(4-benzylpiperidin-1-yl)-8-chloro-3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazoline (CID 42864375) is 5-(4-benzylpiperidin-1-yl)-8-chloro-3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazoline.
What is the SMILES notation for 5-(4-benzylpiperidin-1-yl)-8-chloro-3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazoline?
The canonical SMILES for 5-(4-benzylpiperidin-1-yl)-8-chloro-3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazoline is Clc1ccc2c(c1)nc(N1CCC(Cc3ccccc3)CC1)n1c(-c3cccs3)nnc21.
What is the InChIKey of 5-(4-benzylpiperidin-1-yl)-8-chloro-3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazoline?
The InChIKey is CPSRJJXLCYKIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5S/c26-19-8-9-20-21(16-19)27-25(31-23(20)28-29-24(31)22-7-4-14-32-22)30-12-10-18(11-13-30)15-17-5-2-1-3-6-17/h1-9,14,16,18H,10-13,15H2.
What are the key properties of 5-(4-benzylpiperidin-1-yl)-8-chloro-3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazoline?
5-(4-benzylpiperidin-1-yl)-8-chloro-3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazoline has a molecular weight of 460.01 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperidin-1-yl)-8-chloro-3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazoline is sourced from PubChem (CID 42864375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).