4-[(5-bromo-2-chlorophenyl)methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole

C10H9BrClN3OS — CID 96531540

IUPAC4-[(5-bromo-2-chlorophenyl)methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole
SMILESC[S@](=O)c1nncn1Cc1cc(Br)ccc1Cl
InChIInChI=1S/C10H9BrClN3OS/c1-17(16)10-14-13-6-15(10)5-7-4-8(11)2-3-9(7)12/h2-4,6H,5H2,1H3/t17-/m0/s1
InChIKeyHPINIKAMIQRHEP-KRWDZBQOSA-N
MW334.63 g/mol
LogP2.48
Rot. Bonds3

About 4-[(5-bromo-2-chlorophenyl)methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole

4-[(5-bromo-2-chlorophenyl)methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole (PubChem CID 96531540) has the molecular formula C10H9BrClN3OS and a molecular weight of 334.63 g/mol. Its IUPAC name is 4-[(5-bromo-2-chlorophenyl)methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[(5-bromo-2-chlorophenyl)methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole
PubChem CID96531540
Molecular FormulaC10H9BrClN3OS
Molecular Weight334.63 g/mol
Exact Mass332.93
IUPAC Name4-[(5-bromo-2-chlorophenyl)methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole
SMILESC[S@](=O)c1nncn1Cc1cc(Br)ccc1Cl
InChIInChI=1S/C10H9BrClN3OS/c1-17(16)10-14-13-6-15(10)5-7-4-8(11)2-3-9(7)12/h2-4,6H,5H2,1H3/t17-/m0/s1
InChIKeyHPINIKAMIQRHEP-KRWDZBQOSA-N
XLogP2.48
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.63
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(5-bromo-2-chlorophenyl)methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(5-chloro-2-fluorophenyl)methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole
CID 99826958
3-bromo-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]benzonitrile
CID 86783397
4-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole
CID 96525687
(5-bromo-2-chlorophenyl)methanesulfinic acid
CID 174598846
5-(4-chlorophenyl)-2-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-oxazole
CID 96525729
N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 115764019
4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-methylsulfinyl-1,2,4-triazole
CID 126798682
3-(5-bromo-2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115393754
4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-2-phenyltriazole
CID 96525683
1-[(5-bromo-2-chlorophenyl)methyl]azetidine
CID 126992141
7-bromo-3-[(2-chloro-5-fluorophenyl)methyl]quinazolin-4-one
CID 102604909
3-[(S)-methylsulfinyl]-4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole
CID 95623173

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-chlorophenyl)methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole?
The IUPAC name of 4-[(5-bromo-2-chlorophenyl)methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole (CID 96531540) is 4-[(5-bromo-2-chlorophenyl)methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole.
What is the SMILES notation for 4-[(5-bromo-2-chlorophenyl)methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole?
The canonical SMILES for 4-[(5-bromo-2-chlorophenyl)methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole is C[S@](=O)c1nncn1Cc1cc(Br)ccc1Cl.
What is the InChIKey of 4-[(5-bromo-2-chlorophenyl)methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole?
The InChIKey is HPINIKAMIQRHEP-KRWDZBQOSA-N. The full InChI is InChI=1S/C10H9BrClN3OS/c1-17(16)10-14-13-6-15(10)5-7-4-8(11)2-3-9(7)12/h2-4,6H,5H2,1H3/t17-/m0/s1.
What are the key properties of 4-[(5-bromo-2-chlorophenyl)methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole?
4-[(5-bromo-2-chlorophenyl)methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole has a molecular weight of 334.63 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-chlorophenyl)methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole is sourced from PubChem (CID 96531540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).