5-[3-[(2R)-butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]-2-methoxypyridine

C12H16N4OS — CID 96505989

IUPAC5-[3-[(2R)-butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCC[C@@H](C)Sc1nncn1-c1ccc(OC)nc1
InChIInChI=1S/C12H16N4OS/c1-4-9(2)18-12-15-14-8-16(12)10-5-6-11(17-3)13-7-10/h5-9H,4H2,1-3H3/t9-/m1/s1
InChIKeyUMZXJMNRKHXMSI-SECBINFHSA-N
MW264.35 g/mol
LogP2.56
Rot. Bonds5

About 5-[3-[(2R)-butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]-2-methoxypyridine

5-[3-[(2R)-butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]-2-methoxypyridine (PubChem CID 96505989) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 5-[3-[(2R)-butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]-2-methoxypyridine.

Molecular Properties

Compound Name5-[3-[(2R)-butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]-2-methoxypyridine
PubChem CID96505989
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name5-[3-[(2R)-butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCC[C@@H](C)Sc1nncn1-c1ccc(OC)nc1
InChIInChI=1S/C12H16N4OS/c1-4-9(2)18-12-15-14-8-16(12)10-5-6-11(17-3)13-7-10/h5-9H,4H2,1-3H3/t9-/m1/s1
InChIKeyUMZXJMNRKHXMSI-SECBINFHSA-N
XLogP2.56
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2R)-butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]-2-methoxypyridine?
The IUPAC name of 5-[3-[(2R)-butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]-2-methoxypyridine (CID 96505989) is 5-[3-[(2R)-butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]-2-methoxypyridine.
What is the SMILES notation for 5-[3-[(2R)-butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]-2-methoxypyridine?
The canonical SMILES for 5-[3-[(2R)-butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]-2-methoxypyridine is CC[C@@H](C)Sc1nncn1-c1ccc(OC)nc1.
What is the InChIKey of 5-[3-[(2R)-butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]-2-methoxypyridine?
The InChIKey is UMZXJMNRKHXMSI-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-4-9(2)18-12-15-14-8-16(12)10-5-6-11(17-3)13-7-10/h5-9H,4H2,1-3H3/t9-/m1/s1.
What are the key properties of 5-[3-[(2R)-butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]-2-methoxypyridine?
5-[3-[(2R)-butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]-2-methoxypyridine has a molecular weight of 264.35 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2R)-butan-2-yl]sulfanyl-1,2,4-triazol-4-yl]-2-methoxypyridine is sourced from PubChem (CID 96505989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).