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

C19H21N3S2 — CID 21013095

IUPAC4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole
SMILESCc1ccc(SCc2nnc(SCc3cccc(C)c3)n2C)cc1
InChIInChI=1S/C19H21N3S2/c1-14-7-9-17(10-8-14)23-13-18-20-21-19(22(18)3)24-12-16-6-4-5-15(2)11-16/h4-11H,12-13H2,1-3H3
InChIKeyQBDHCVDEKNSDSE-UHFFFAOYSA-N
MW355.53 g/mol
LogP5.02
Rot. Bonds6

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

4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole (PubChem CID 21013095) has the molecular formula C19H21N3S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole
PubChem CID21013095
Molecular FormulaC19H21N3S2
Molecular Weight355.53 g/mol
Exact Mass355.12
IUPAC Name4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole
SMILESCc1ccc(SCc2nnc(SCc3cccc(C)c3)n2C)cc1
InChIInChI=1S/C19H21N3S2/c1-14-7-9-17(10-8-14)23-13-18-20-21-19(22(18)3)24-12-16-6-4-5-15(2)11-16/h4-11H,12-13H2,1-3H3
InChIKeyQBDHCVDEKNSDSE-UHFFFAOYSA-N
XLogP5.02
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.53
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2778705
3-(3,4-dimethoxyphenyl)-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17301777
3-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17383120
3-[(3-fluorophenyl)methylsulfanyl]-4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazole
CID 21165100
3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2048039
3-(2-chlorophenyl)-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2040030
4-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 6465462
[5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315095
3-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19716313
2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 21013151
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-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 6464901

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole (CID 21013095) is 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole is Cc1ccc(SCc2nnc(SCc3cccc(C)c3)n2C)cc1.
What is the InChIKey of 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole?
The InChIKey is QBDHCVDEKNSDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S2/c1-14-7-9-17(10-8-14)23-13-18-20-21-19(22(18)3)24-12-16-6-4-5-15(2)11-16/h4-11H,12-13H2,1-3H3.
What are the key properties of 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole?
4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole has a molecular weight of 355.53 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole is sourced from PubChem (CID 21013095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).