[8-chloro-5-[3-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol

C26H22ClN5O — CID 156536644

IUPAC[8-chloro-5-[3-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol
SMILESCN(c1cccc(-c2ccc(C3CC3)cc2)c1)c1nc2nnc(CO)n2c2cc(Cl)ccc12
InChIInChI=1S/C26H22ClN5O/c1-31(21-4-2-3-19(13-21)18-9-7-17(8-10-18)16-5-6-16)25-22-12-11-20(27)14-23(22)32-24(15-33)29-30-26(32)28-25/h2-4,7-14,16,33H,5-6,15H2,1H3
InChIKeyKCGLVKOGRCCBIF-UHFFFAOYSA-N
MW455.95 g/mol
LogP5.74
Rot. Bonds5

About [8-chloro-5-[3-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol

[8-chloro-5-[3-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol (PubChem CID 156536644) has the molecular formula C26H22ClN5O and a molecular weight of 455.95 g/mol. Its IUPAC name is [8-chloro-5-[3-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol.

Molecular Properties

Compound Name[8-chloro-5-[3-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol
PubChem CID156536644
Molecular FormulaC26H22ClN5O
Molecular Weight455.95 g/mol
Exact Mass455.15
IUPAC Name[8-chloro-5-[3-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol
SMILESCN(c1cccc(-c2ccc(C3CC3)cc2)c1)c1nc2nnc(CO)n2c2cc(Cl)ccc12
InChIInChI=1S/C26H22ClN5O/c1-31(21-4-2-3-19(13-21)18-9-7-17(8-10-18)16-5-6-16)25-22-12-11-20(27)14-23(22)32-24(15-33)29-30-26(32)28-25/h2-4,7-14,16,33H,5-6,15H2,1H3
InChIKeyKCGLVKOGRCCBIF-UHFFFAOYSA-N
XLogP5.74
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.95
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [8-chloro-5-[3-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol 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 [8-chloro-5-[3-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol?
The IUPAC name of [8-chloro-5-[3-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol (CID 156536644) is [8-chloro-5-[3-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol.
What is the SMILES notation for [8-chloro-5-[3-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol?
The canonical SMILES for [8-chloro-5-[3-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol is CN(c1cccc(-c2ccc(C3CC3)cc2)c1)c1nc2nnc(CO)n2c2cc(Cl)ccc12.
What is the InChIKey of [8-chloro-5-[3-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol?
The InChIKey is KCGLVKOGRCCBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O/c1-31(21-4-2-3-19(13-21)18-9-7-17(8-10-18)16-5-6-16)25-22-12-11-20(27)14-23(22)32-24(15-33)29-30-26(32)28-25/h2-4,7-14,16,33H,5-6,15H2,1H3.
What are the key properties of [8-chloro-5-[3-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol?
[8-chloro-5-[3-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol has a molecular weight of 455.95 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-5-[3-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol is sourced from PubChem (CID 156536644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).