8-chloro-3-cyclohexyl-5-[3-methyl-4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline

C25H29ClN6S — CID 42865035

About 8-chloro-3-cyclohexyl-5-[3-methyl-4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline

8-chloro-3-cyclohexyl-5-[3-methyl-4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline (PubChem CID 42865035) has the molecular formula C25H29ClN6S and a molecular weight of 481.07 g/mol. Its IUPAC name is 8-chloro-3-cyclohexyl-5-[3-methyl-4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline.

Molecular Properties

• Compound Name: 8-chloro-3-cyclohexyl-5-[3-methyl-4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
• PubChem CID: 42865035
• Molecular Formula: C25H29ClN6S
• Molecular Weight: 481.07 g/mol
• Exact Mass: 480.19
• IUPAC Name: 8-chloro-3-cyclohexyl-5-[3-methyl-4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
• SMILES: CC1CN(c2nc3cc(Cl)ccc3c3nnc(C4CCCCC4)n23)CCN1Cc1cccs1
• InChI: InChI=1S/C25H29ClN6S/c1-17-15-31(12-11-30(17)16-20-8-5-13-33-20)25-27-22-14-19(26)9-10-21(22)24-29-28-23(32(24)25)18-6-3-2-4-7-18/h5,8-10,13-14,17-18H,2-4,6-7,11-12,15-16H2,1H3
• InChIKey: OACBFJSGWHOFTL-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 49.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.07
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-cyclohexyl-5-[3-methyl-4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?

The IUPAC name of 8-chloro-3-cyclohexyl-5-[3-methyl-4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline (CID 42865035) is 8-chloro-3-cyclohexyl-5-[3-methyl-4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline.

What is the SMILES notation for 8-chloro-3-cyclohexyl-5-[3-methyl-4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?

The canonical SMILES for 8-chloro-3-cyclohexyl-5-[3-methyl-4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline is CC1CN(c2nc3cc(Cl)ccc3c3nnc(C4CCCCC4)n23)CCN1Cc1cccs1.

What is the InChIKey of 8-chloro-3-cyclohexyl-5-[3-methyl-4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?

The InChIKey is OACBFJSGWHOFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6S/c1-17-15-31(12-11-30(17)16-20-8-5-13-33-20)25-27-22-14-19(26)9-10-21(22)24-29-28-23(32(24)25)18-6-3-2-4-7-18/h5,8-10,13-14,17-18H,2-4,6-7,11-12,15-16H2,1H3.

What are the key properties of 8-chloro-3-cyclohexyl-5-[3-methyl-4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?

8-chloro-3-cyclohexyl-5-[3-methyl-4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline has a molecular weight of 481.07 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-3-cyclohexyl-5-[3-methyl-4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline is sourced from PubChem (CID 42865035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).