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

C17H16BrN3S — CID 41425745

IUPAC3-[(3-bromophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-n1c(C)nnc1SCc1cccc(Br)c1
InChIInChI=1S/C17H16BrN3S/c1-12-6-3-4-9-16(12)21-13(2)19-20-17(21)22-11-14-7-5-8-15(18)10-14/h3-10H,11H2,1-2H3
InChIKeyADCAANJZHRRYRD-UHFFFAOYSA-N
MW374.31 g/mol
LogP4.94
Rot. Bonds4

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

3-[(3-bromophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole (PubChem CID 41425745) has the molecular formula C17H16BrN3S and a molecular weight of 374.31 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
PubChem CID41425745
Molecular FormulaC17H16BrN3S
Molecular Weight374.31 g/mol
Exact Mass373.02
IUPAC Name3-[(3-bromophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-n1c(C)nnc1SCc1cccc(Br)c1
InChIInChI=1S/C17H16BrN3S/c1-12-6-3-4-9-16(12)21-13(2)19-20-17(21)22-11-14-7-5-8-15(18)10-14/h3-10H,11H2,1-2H3
InChIKeyADCAANJZHRRYRD-UHFFFAOYSA-N
XLogP4.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 7207739
3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 60558736
3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 7124095
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7207755
3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 86815189
5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47158248
3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 40550171
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 889614
3-(3-chloroprop-2-enylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 84603971
3-[(3-bromophenyl)methylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole
CID 2482368
N-benzyl-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2544085
4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 46826082

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole (CID 41425745) is 3-[(3-bromophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole is Cc1ccccc1-n1c(C)nnc1SCc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
The InChIKey is ADCAANJZHRRYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3S/c1-12-6-3-4-9-16(12)21-13(2)19-20-17(21)22-11-14-7-5-8-15(18)10-14/h3-10H,11H2,1-2H3.
What are the key properties of 3-[(3-bromophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole?
3-[(3-bromophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole has a molecular weight of 374.31 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 41425745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).