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

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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).