3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole

C26H27N3S — CID 2402293

IUPAC3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole
SMILESCc1ccc(CSc2nnc(-c3ccc(C)cc3)n2-c2ccccc2C(C)C)cc1
InChIInChI=1S/C26H27N3S/c1-18(2)23-7-5-6-8-24(23)29-25(22-15-11-20(4)12-16-22)27-28-26(29)30-17-21-13-9-19(3)10-14-21/h5-16,18H,17H2,1-4H3
InChIKeyKSHCMQFPSUINJW-UHFFFAOYSA-N
MW413.59 g/mol
LogP6.97
Rot. Bonds6

About 3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole

3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole (PubChem CID 2402293) has the molecular formula C26H27N3S and a molecular weight of 413.59 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole
PubChem CID2402293
Molecular FormulaC26H27N3S
Molecular Weight413.59 g/mol
Exact Mass413.19
IUPAC Name3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole
SMILESCc1ccc(CSc2nnc(-c3ccc(C)cc3)n2-c2ccccc2C(C)C)cc1
InChIInChI=1S/C26H27N3S/c1-18(2)23-7-5-6-8-24(23)29-25(22-15-11-20(4)12-16-22)27-28-26(29)30-17-21-13-9-19(3)10-14-21/h5-16,18H,17H2,1-4H3
InChIKeyKSHCMQFPSUINJW-UHFFFAOYSA-N
XLogP6.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.59
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole 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

3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole
CID 23966494
3-[5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 16578584
3-(2-methoxyethylsulfanyl)-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole
CID 27915027
3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51477169
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2547495
2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 43071553
3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42798544
(2R)-N-carbamoyl-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2547464
4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2048328
3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126101832
3-(3-methylphenyl)-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3493271
2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2448554

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole (CID 2402293) is 3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole is Cc1ccc(CSc2nnc(-c3ccc(C)cc3)n2-c2ccccc2C(C)C)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole?
The InChIKey is KSHCMQFPSUINJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3S/c1-18(2)23-7-5-6-8-24(23)29-25(22-15-11-20(4)12-16-22)27-28-26(29)30-17-21-13-9-19(3)10-14-21/h5-16,18H,17H2,1-4H3.
What are the key properties of 3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole?
3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole has a molecular weight of 413.59 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole is sourced from PubChem (CID 2402293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).