2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenol

C16H14BrN3OS — CID 1328635

IUPAC2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenol
SMILESCn1c(SCc2ccc(Br)cc2)nnc1-c1ccccc1O
InChIInChI=1S/C16H14BrN3OS/c1-20-15(13-4-2-3-5-14(13)21)18-19-16(20)22-10-11-6-8-12(17)9-7-11/h2-9,21H,10H2,1H3
InChIKeyACSUFWZDENZAKN-UHFFFAOYSA-N
MW376.28 g/mol
LogP4.24
Rot. Bonds4

About 2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenol

2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenol (PubChem CID 1328635) has the molecular formula C16H14BrN3OS and a molecular weight of 376.28 g/mol. Its IUPAC name is 2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenol
PubChem CID1328635
Molecular FormulaC16H14BrN3OS
Molecular Weight376.28 g/mol
Exact Mass375.00
IUPAC Name2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenol
SMILESCn1c(SCc2ccc(Br)cc2)nnc1-c1ccccc1O
InChIInChI=1S/C16H14BrN3OS/c1-20-15(13-4-2-3-5-14(13)21)18-19-16(20)22-10-11-6-8-12(17)9-7-11/h2-9,21H,10H2,1H3
InChIKeyACSUFWZDENZAKN-UHFFFAOYSA-N
XLogP4.24
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5,6-Dihydro-6-methylthiazolo(2,3-c)-1,2,4-triazol-3-yl)phenol
CID 355466
3-({[5-(2-hydroxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
CID 713086
4-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-phenol
CID 865786
2-{[4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-benzylacetamide
CID 2206516
2-({[4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)benzonitrile
CID 2211994
[4-Benzyl-5-(2-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 649373
2-[4-Benzyl-5-(2-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-propionic acid ethyl ester
CID 654779
2-({[4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)benzonitrile
CID 952027
methyl 2-(4-benzyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-ylthio)acetate
CID 1374428
2-{[4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2209246
[4-Benzyl-5-(2-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 3168998
[5-(2-Hydroxy-phenyl)-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 655666

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenol (CID 1328635) is 2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenol is Cn1c(SCc2ccc(Br)cc2)nnc1-c1ccccc1O.
What is the InChIKey of 2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenol?
The InChIKey is ACSUFWZDENZAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3OS/c1-20-15(13-4-2-3-5-14(13)21)18-19-16(20)22-10-11-6-8-12(17)9-7-11/h2-9,21H,10H2,1H3.
What are the key properties of 2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenol?
2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenol has a molecular weight of 376.28 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 1328635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).