3-bromo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine

C11H13BrN4S — CID 167880005

IUPAC3-bromo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
SMILESCC(C)c1nc(SCc2ncccc2Br)n[nH]1
InChIInChI=1S/C11H13BrN4S/c1-7(2)10-14-11(16-15-10)17-6-9-8(12)4-3-5-13-9/h3-5,7H,6H2,1-2H3,(H,14,15,16)
InChIKeyKDSIOKRXZXTTIS-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.38
Rot. Bonds4

About 3-bromo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine

3-bromo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine (PubChem CID 167880005) has the molecular formula C11H13BrN4S and a molecular weight of 313.22 g/mol. Its IUPAC name is 3-bromo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine.

Molecular Properties

Compound Name3-bromo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
PubChem CID167880005
Molecular FormulaC11H13BrN4S
Molecular Weight313.22 g/mol
Exact Mass312.00
IUPAC Name3-bromo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
SMILESCC(C)c1nc(SCc2ncccc2Br)n[nH]1
InChIInChI=1S/C11H13BrN4S/c1-7(2)10-14-11(16-15-10)17-6-9-8(12)4-3-5-13-9/h3-5,7H,6H2,1-2H3,(H,14,15,16)
InChIKeyKDSIOKRXZXTTIS-UHFFFAOYSA-N
XLogP3.38
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
The IUPAC name of 3-bromo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine (CID 167880005) is 3-bromo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine.
What is the SMILES notation for 3-bromo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
The canonical SMILES for 3-bromo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine is CC(C)c1nc(SCc2ncccc2Br)n[nH]1.
What is the InChIKey of 3-bromo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
The InChIKey is KDSIOKRXZXTTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S/c1-7(2)10-14-11(16-15-10)17-6-9-8(12)4-3-5-13-9/h3-5,7H,6H2,1-2H3,(H,14,15,16).
What are the key properties of 3-bromo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine?
3-bromo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine has a molecular weight of 313.22 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine is sourced from PubChem (CID 167880005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).