2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

C29H23N5S2 — CID 19727375

IUPAC2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCc1ccccc1-c1nc(CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc34)n2C)cs1
InChIInChI=1S/C29H23N5S2/c1-19-10-6-7-13-22(19)28-30-21(17-35-28)18-36-29-33-32-27(34(29)2)24-16-26(20-11-4-3-5-12-20)31-25-15-9-8-14-23(24)25/h3-17H,18H2,1-2H3
InChIKeyOQRVUICDLFXPNW-UHFFFAOYSA-N
MW505.67 g/mol
LogP7.42
Rot. Bonds6

About 2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 19727375) has the molecular formula C29H23N5S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID19727375
Molecular FormulaC29H23N5S2
Molecular Weight505.67 g/mol
Exact Mass505.14
IUPAC Name2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCc1ccccc1-c1nc(CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc34)n2C)cs1
InChIInChI=1S/C29H23N5S2/c1-19-10-6-7-13-22(19)28-30-21(17-35-28)18-36-29-33-32-27(34(29)2)24-16-26(20-11-4-3-5-12-20)31-25-15-9-8-14-23(24)25/h3-17H,18H2,1-2H3
InChIKeyOQRVUICDLFXPNW-UHFFFAOYSA-N
XLogP7.42
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole with MolForge

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Related Compounds

2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17303003
4-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19731871
4-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 19727255
4-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19642158
4-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7897610
4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)quinoline
CID 4786636
4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-1,3-thiazole
CID 38870010
4-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19635842
2-(2-methylphenyl)-4-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19729931
4-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 17283979
4-[[5-(4,5-dimethylthiophen-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 19720816
4-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19723684

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 19727375) is 2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is Cc1ccccc1-c1nc(CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc34)n2C)cs1.
What is the InChIKey of 2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is OQRVUICDLFXPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5S2/c1-19-10-6-7-13-22(19)28-30-21(17-35-28)18-36-29-33-32-27(34(29)2)24-16-26(20-11-4-3-5-12-20)31-25-15-9-8-14-23(24)25/h3-17H,18H2,1-2H3.
What are the key properties of 2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 505.67 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 19727375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).