3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole

C18H17F2N3OS — CID 60558736

IUPAC3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-n1c(C)nnc1SCc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H17F2N3OS/c1-12-5-3-4-6-16(12)23-13(2)21-22-18(23)25-11-14-7-9-15(10-8-14)24-17(19)20/h3-10,17H,11H2,1-2H3
InChIKeyYXBYFJDBWRMVOJ-UHFFFAOYSA-N
MW361.42 g/mol
LogP4.78
Rot. Bonds6

About 3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole

3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole (PubChem CID 60558736) has the molecular formula C18H17F2N3OS and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
PubChem CID60558736
Molecular FormulaC18H17F2N3OS
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-n1c(C)nnc1SCc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H17F2N3OS/c1-12-5-3-4-6-16(12)23-13(2)21-22-18(23)25-11-14-7-9-15(10-8-14)24-17(19)20/h3-10,17H,11H2,1-2H3
InChIKeyYXBYFJDBWRMVOJ-UHFFFAOYSA-N
XLogP4.78
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-methyl-4-(2-methylphenyl)-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-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 7207739
3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 40550171
3-[(3-bromophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 41425745
3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 86815189
N-(4-methoxyphenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 25309325
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 39760165
(2S)-1-ethoxy-3-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 99839800
3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 42798487
2-[[4-[2-(difluoromethoxy)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43329091
3,4-bis(2-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42798544
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7207755
3-(3-chloroprop-2-enylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 84603971

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole (CID 60558736) is 3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole is Cc1ccccc1-n1c(C)nnc1SCc1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
The InChIKey is YXBYFJDBWRMVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3OS/c1-12-5-3-4-6-16(12)23-13(2)21-22-18(23)25-11-14-7-9-15(10-8-14)24-17(19)20/h3-10,17H,11H2,1-2H3.
What are the key properties of 3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole has a molecular weight of 361.42 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 60558736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).