2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine

C28H23N7S — CID 35422865

IUPAC2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
SMILESCCn1c(SCc2nc(N)c3ccccc3n2)nnc1-c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C28H23N7S/c1-2-35-27(21-16-24(18-10-4-3-5-11-18)30-22-14-8-6-12-19(21)22)33-34-28(35)36-17-25-31-23-15-9-7-13-20(23)26(29)32-25/h3-16H,2,17H2,1H3,(H2,29,31,32)
InChIKeyMVLDOADPLMHDGT-UHFFFAOYSA-N
MW489.61 g/mol
LogP6.00
Rot. Bonds6

About 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine

2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine (PubChem CID 35422865) has the molecular formula C28H23N7S and a molecular weight of 489.61 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
PubChem CID35422865
Molecular FormulaC28H23N7S
Molecular Weight489.61 g/mol
Exact Mass489.17
IUPAC Name2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
SMILESCCn1c(SCc2nc(N)c3ccccc3n2)nnc1-c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C28H23N7S/c1-2-35-27(21-16-24(18-10-4-3-5-11-18)30-22-14-8-6-12-19(21)22)33-34-28(35)36-17-25-31-23-15-9-7-13-20(23)26(29)32-25/h3-16H,2,17H2,1H3,(H2,29,31,32)
InChIKeyMVLDOADPLMHDGT-UHFFFAOYSA-N
XLogP6.00
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine 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

2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-amine
CID 38862851
3-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7753322
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4509563
4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylquinoline
CID 30695364
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
CID 60560103
4-[5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 19727527
4-[5-(2-ethoxyethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 7753319
1-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 16514740
4-[4-ethyl-5-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46085147
2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
CID 78827636
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727479
2-[(1-ethylimidazol-2-yl)sulfanylmethyl]quinazolin-4-amine
CID 25416413

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine?
The IUPAC name of 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine (CID 35422865) is 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine.
What is the SMILES notation for 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine?
The canonical SMILES for 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine is CCn1c(SCc2nc(N)c3ccccc3n2)nnc1-c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine?
The InChIKey is MVLDOADPLMHDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7S/c1-2-35-27(21-16-24(18-10-4-3-5-11-18)30-22-14-8-6-12-19(21)22)33-34-28(35)36-17-25-31-23-15-9-7-13-20(23)26(29)32-25/h3-16H,2,17H2,1H3,(H2,29,31,32).
What are the key properties of 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine?
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine has a molecular weight of 489.61 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine is sourced from PubChem (CID 35422865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).