[1-(2-bromo-4-chlorophenyl)triazol-4-yl]-trimethyl-λ4-sulfane

C11H13BrClN3S — CID 135211507

IUPAC[1-(2-bromo-4-chlorophenyl)triazol-4-yl]-trimethyl-λ4-sulfane
SMILESCS(C)(C)c1cn(-c2ccc(Cl)cc2Br)nn1
InChIInChI=1S/C11H13BrClN3S/c1-17(2,3)11-7-16(15-14-11)10-5-4-8(13)6-9(10)12/h4-7H,1-3H3
InChIKeyNZFKWZVWZKRVNI-UHFFFAOYSA-N
MW334.67 g/mol
LogP3.74
Rot. Bonds2

About [1-(2-bromo-4-chlorophenyl)triazol-4-yl]-trimethyl-λ4-sulfane

[1-(2-bromo-4-chlorophenyl)triazol-4-yl]-trimethyl-λ4-sulfane (PubChem CID 135211507) has the molecular formula C11H13BrClN3S and a molecular weight of 334.67 g/mol. Its IUPAC name is [1-(2-bromo-4-chlorophenyl)triazol-4-yl]-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name[1-(2-bromo-4-chlorophenyl)triazol-4-yl]-trimethyl-λ4-sulfane
PubChem CID135211507
Molecular FormulaC11H13BrClN3S
Molecular Weight334.67 g/mol
Exact Mass332.97
IUPAC Name[1-(2-bromo-4-chlorophenyl)triazol-4-yl]-trimethyl-λ4-sulfane
SMILESCS(C)(C)c1cn(-c2ccc(Cl)cc2Br)nn1
InChIInChI=1S/C11H13BrClN3S/c1-17(2,3)11-7-16(15-14-11)10-5-4-8(13)6-9(10)12/h4-7H,1-3H3
InChIKeyNZFKWZVWZKRVNI-UHFFFAOYSA-N
XLogP3.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.67
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(2-bromo-4-chlorophenyl)triazol-4-yl]-trimethyl-λ4-sulfane?
The IUPAC name of [1-(2-bromo-4-chlorophenyl)triazol-4-yl]-trimethyl-λ4-sulfane (CID 135211507) is [1-(2-bromo-4-chlorophenyl)triazol-4-yl]-trimethyl-λ4-sulfane.
What is the SMILES notation for [1-(2-bromo-4-chlorophenyl)triazol-4-yl]-trimethyl-λ4-sulfane?
The canonical SMILES for [1-(2-bromo-4-chlorophenyl)triazol-4-yl]-trimethyl-λ4-sulfane is CS(C)(C)c1cn(-c2ccc(Cl)cc2Br)nn1.
What is the InChIKey of [1-(2-bromo-4-chlorophenyl)triazol-4-yl]-trimethyl-λ4-sulfane?
The InChIKey is NZFKWZVWZKRVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClN3S/c1-17(2,3)11-7-16(15-14-11)10-5-4-8(13)6-9(10)12/h4-7H,1-3H3.
What are the key properties of [1-(2-bromo-4-chlorophenyl)triazol-4-yl]-trimethyl-λ4-sulfane?
[1-(2-bromo-4-chlorophenyl)triazol-4-yl]-trimethyl-λ4-sulfane has a molecular weight of 334.67 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromo-4-chlorophenyl)triazol-4-yl]-trimethyl-λ4-sulfane is sourced from PubChem (CID 135211507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).