6-methyl-9-(4-phenylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline

C20H24N6 — CID 655877

IUPAC6-methyl-9-(4-phenylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
SMILESCC1CCc2c(nc3ncnn3c2N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C20H24N6/c1-15-7-8-17-18(13-15)23-20-21-14-22-26(20)19(17)25-11-9-24(10-12-25)16-5-3-2-4-6-16/h2-6,14-15H,7-13H2,1H3
InChIKeyABTCYNYOITVVPR-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.58
Rot. Bonds2

About 6-methyl-9-(4-phenylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline

6-methyl-9-(4-phenylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline (PubChem CID 655877) has the molecular formula C20H24N6 and a molecular weight of 348.45 g/mol. Its IUPAC name is 6-methyl-9-(4-phenylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name6-methyl-9-(4-phenylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
PubChem CID655877
Molecular FormulaC20H24N6
Molecular Weight348.45 g/mol
Exact Mass348.21
IUPAC Name6-methyl-9-(4-phenylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
SMILESCC1CCc2c(nc3ncnn3c2N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C20H24N6/c1-15-7-8-17-18(13-15)23-20-21-14-22-26(20)19(17)25-11-9-24(10-12-25)16-5-3-2-4-6-16/h2-6,14-15H,7-13H2,1H3
InChIKeyABTCYNYOITVVPR-UHFFFAOYSA-N
XLogP2.58
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-9-(4-phenylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The IUPAC name of 6-methyl-9-(4-phenylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline (CID 655877) is 6-methyl-9-(4-phenylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline.
What is the SMILES notation for 6-methyl-9-(4-phenylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The canonical SMILES for 6-methyl-9-(4-phenylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline is CC1CCc2c(nc3ncnn3c2N2CCN(c3ccccc3)CC2)C1.
What is the InChIKey of 6-methyl-9-(4-phenylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The InChIKey is ABTCYNYOITVVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6/c1-15-7-8-17-18(13-15)23-20-21-14-22-26(20)19(17)25-11-9-24(10-12-25)16-5-3-2-4-6-16/h2-6,14-15H,7-13H2,1H3.
What are the key properties of 6-methyl-9-(4-phenylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
6-methyl-9-(4-phenylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline has a molecular weight of 348.45 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-9-(4-phenylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline is sourced from PubChem (CID 655877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).