4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole

C26H24N6S2 — CID 4003653

IUPAC4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole
SMILESCn1c(SCc2cccc(CSc3nnc(-c4ccccc4)n3C)c2)nnc1-c1ccccc1
InChIInChI=1S/C26H24N6S2/c1-31-23(21-12-5-3-6-13-21)27-29-25(31)33-17-19-10-9-11-20(16-19)18-34-26-30-28-24(32(26)2)22-14-7-4-8-15-22/h3-16H,17-18H2,1-2H3
InChIKeyDFBFWCRPWKACMF-UHFFFAOYSA-N
MW484.65 g/mol
LogP5.86
Rot. Bonds8

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

4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole (PubChem CID 4003653) has the molecular formula C26H24N6S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is 4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole
PubChem CID4003653
Molecular FormulaC26H24N6S2
Molecular Weight484.65 g/mol
Exact Mass484.15
IUPAC Name4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole
SMILESCn1c(SCc2cccc(CSc3nnc(-c4ccccc4)n3C)c2)nnc1-c1ccccc1
InChIInChI=1S/C26H24N6S2/c1-31-23(21-12-5-3-6-13-21)27-29-25(31)33-17-19-10-9-11-20(16-19)18-34-26-30-28-24(32(26)2)22-14-7-4-8-15-22/h3-16H,17-18H2,1-2H3
InChIKeyDFBFWCRPWKACMF-UHFFFAOYSA-N
XLogP5.86
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.65
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole
CID 690674
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3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 758282
3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole
CID 2103565
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CID 17380677
5-methyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
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3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955
3-[(3-fluorophenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126093238
3-(3,4-dimethoxyphenyl)-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17301777
3-(4-tert-butylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 5124873
N,N-dimethyl-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide
CID 112778223
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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole?
The IUPAC name of 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) is 4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole is Cn1c(SCc2cccc(CSc3nnc(-c4ccccc4)n3C)c2)nnc1-c1ccccc1.
What is the InChIKey of 4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole?
The InChIKey is DFBFWCRPWKACMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6S2/c1-31-23(21-12-5-3-6-13-21)27-29-25(31)33-17-19-10-9-11-20(16-19)18-34-26-30-28-24(32(26)2)22-14-7-4-8-15-22/h3-16H,17-18H2,1-2H3.
What are the key properties of 4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole?
4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole has a molecular weight of 484.65 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 4003653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).