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

C17H17N3S2 — CID 7895696

IUPAC4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
SMILESCSc1ccc(CSc2nnc(-c3ccccc3)n2C)cc1
InChIInChI=1S/C17H17N3S2/c1-20-16(14-6-4-3-5-7-14)18-19-17(20)22-12-13-8-10-15(21-2)11-9-13/h3-11H,12H2,1-2H3
InChIKeyLXVNABNDQWUEIQ-UHFFFAOYSA-N
MW327.48 g/mol
LogP4.50
Rot. Bonds5

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

4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole (PubChem CID 7895696) has the molecular formula C17H17N3S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
PubChem CID7895696
Molecular FormulaC17H17N3S2
Molecular Weight327.48 g/mol
Exact Mass327.09
IUPAC Name4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
SMILESCSc1ccc(CSc2nnc(-c3ccccc3)n2C)cc1
InChIInChI=1S/C17H17N3S2/c1-20-16(14-6-4-3-5-7-14)18-19-17(20)22-12-13-8-10-15(21-2)11-9-13/h3-11H,12H2,1-2H3
InChIKeyLXVNABNDQWUEIQ-UHFFFAOYSA-N
XLogP4.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-4-methyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7210417
4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 4003653
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole
CID 690674
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565
[4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol
CID 110005053
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 17384096
1-methylsulfanyl-4-[(4-phenylphenyl)sulfanylmethyl]benzene
CID 130199319
3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
CID 126096377
3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126101832
3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 758282
5-methyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
CID 8950679
3-[(4-methylsulfanylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 7846595

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole (CID 7895696) is 4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole is CSc1ccc(CSc2nnc(-c3ccccc3)n2C)cc1.
What is the InChIKey of 4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The InChIKey is LXVNABNDQWUEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S2/c1-20-16(14-6-4-3-5-7-14)18-19-17(20)22-12-13-8-10-15(21-2)11-9-13/h3-11H,12H2,1-2H3.
What are the key properties of 4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole has a molecular weight of 327.48 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 7895696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).