3-(furan-2-yl)-5-[(3S)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline

C25H23N7O3 — CID 92994273

IUPAC3-(furan-2-yl)-5-[(3S)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
SMILESC[C@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n23)CCN1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H23N7O3/c1-17-15-30(13-12-29(17)16-18-7-2-5-10-21(18)32(33)34)25-26-20-9-4-3-8-19(20)23-27-28-24(31(23)25)22-11-6-14-35-22/h2-11,14,17H,12-13,15-16H2,1H3/t17-/m0/s1
InChIKeyOJBGQKSSKZWPEV-KRWDZBQOSA-N
MW469.51 g/mol
LogP4.16
Rot. Bonds5

About 3-(furan-2-yl)-5-[(3S)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline

3-(furan-2-yl)-5-[(3S)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline (PubChem CID 92994273) has the molecular formula C25H23N7O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is 3-(furan-2-yl)-5-[(3S)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline.

Molecular Properties

Compound Name3-(furan-2-yl)-5-[(3S)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
PubChem CID92994273
Molecular FormulaC25H23N7O3
Molecular Weight469.51 g/mol
Exact Mass469.19
IUPAC Name3-(furan-2-yl)-5-[(3S)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
SMILESC[C@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n23)CCN1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H23N7O3/c1-17-15-30(13-12-29(17)16-18-7-2-5-10-21(18)32(33)34)25-26-20-9-4-3-8-19(20)23-27-28-24(31(23)25)22-11-6-14-35-22/h2-11,14,17H,12-13,15-16H2,1H3/t17-/m0/s1
InChIKeyOJBGQKSSKZWPEV-KRWDZBQOSA-N
XLogP4.16
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(furan-2-yl)-5-[(3S)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-5-[(3S)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?
The IUPAC name of 3-(furan-2-yl)-5-[(3S)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline (CID 92994273) is 3-(furan-2-yl)-5-[(3S)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline.
What is the SMILES notation for 3-(furan-2-yl)-5-[(3S)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?
The canonical SMILES for 3-(furan-2-yl)-5-[(3S)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline is C[C@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n23)CCN1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(furan-2-yl)-5-[(3S)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?
The InChIKey is OJBGQKSSKZWPEV-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23N7O3/c1-17-15-30(13-12-29(17)16-18-7-2-5-10-21(18)32(33)34)25-26-20-9-4-3-8-19(20)23-27-28-24(31(23)25)22-11-6-14-35-22/h2-11,14,17H,12-13,15-16H2,1H3/t17-/m0/s1.
What are the key properties of 3-(furan-2-yl)-5-[(3S)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?
3-(furan-2-yl)-5-[(3S)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline has a molecular weight of 469.51 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-5-[(3S)-3-methyl-4-[(2-nitrophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline is sourced from PubChem (CID 92994273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).