7-methyl-4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one

C24H24N4O3S — CID 27762512

IUPAC7-methyl-4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
SMILESCc1cccc(-n2c(SCc3cc(=O)oc4cc(C)ccc34)nnc2N2CCOCC2)c1
InChIInChI=1S/C24H24N4O3S/c1-16-4-3-5-19(12-16)28-23(27-8-10-30-11-9-27)25-26-24(28)32-15-18-14-22(29)31-21-13-17(2)6-7-20(18)21/h3-7,12-14H,8-11,15H2,1-2H3
InChIKeyJECSSTGXYZOAQM-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.12
Rot. Bonds5

About 7-methyl-4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one

7-methyl-4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one (PubChem CID 27762512) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 7-methyl-4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-methyl-4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
PubChem CID27762512
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name7-methyl-4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
SMILESCc1cccc(-n2c(SCc3cc(=O)oc4cc(C)ccc34)nnc2N2CCOCC2)c1
InChIInChI=1S/C24H24N4O3S/c1-16-4-3-5-19(12-16)28-23(27-8-10-30-11-9-27)25-26-24(28)32-15-18-14-22(29)31-21-13-17(2)6-7-20(18)21/h3-7,12-14H,8-11,15H2,1-2H3
InChIKeyJECSSTGXYZOAQM-UHFFFAOYSA-N
XLogP4.12
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 7-methyl-4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16565343
N-methyl-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40659878
4-[5-[(2-chloroquinolin-3-yl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 27762605
ethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40659833
7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 2663080
4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
CID 24680749
4-[4-(3-methylphenyl)-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 78827052
4-[4-(3-methylphenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
CID 40659884
6-chloro-4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 8838368
4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 2472633
6-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 155815431
7-methyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 2108409

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-methyl-4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one (CID 27762512) is 7-methyl-4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-methyl-4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-methyl-4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one is Cc1cccc(-n2c(SCc3cc(=O)oc4cc(C)ccc34)nnc2N2CCOCC2)c1.
What is the InChIKey of 7-methyl-4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The InChIKey is JECSSTGXYZOAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-16-4-3-5-19(12-16)28-23(27-8-10-30-11-9-27)25-26-24(28)32-15-18-14-22(29)31-21-13-17(2)6-7-20(18)21/h3-7,12-14H,8-11,15H2,1-2H3.
What are the key properties of 7-methyl-4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
7-methyl-4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one has a molecular weight of 448.55 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 27762512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).