2-[[5-(6-bromo-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one

C15H17BrN4OS — CID 167495061

IUPAC2-[[5-(6-bromo-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
SMILESCC(C)n1c(SC2CCCC2=O)nnc1-c1cccc(Br)n1
InChIInChI=1S/C15H17BrN4OS/c1-9(2)20-14(10-5-3-8-13(16)17-10)18-19-15(20)22-12-7-4-6-11(12)21/h3,5,8-9,12H,4,6-7H2,1-2H3
InChIKeyDNQHUKUYPNXDLV-UHFFFAOYSA-N
MW381.30 g/mol
LogP3.90
Rot. Bonds4

About 2-[[5-(6-bromo-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one

2-[[5-(6-bromo-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one (PubChem CID 167495061) has the molecular formula C15H17BrN4OS and a molecular weight of 381.30 g/mol. Its IUPAC name is 2-[[5-(6-bromo-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[[5-(6-bromo-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
PubChem CID167495061
Molecular FormulaC15H17BrN4OS
Molecular Weight381.30 g/mol
Exact Mass380.03
IUPAC Name2-[[5-(6-bromo-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
SMILESCC(C)n1c(SC2CCCC2=O)nnc1-c1cccc(Br)n1
InChIInChI=1S/C15H17BrN4OS/c1-9(2)20-14(10-5-3-8-13(16)17-10)18-19-15(20)22-12-7-4-6-11(12)21/h3,5,8-9,12H,4,6-7H2,1-2H3
InChIKeyDNQHUKUYPNXDLV-UHFFFAOYSA-N
XLogP3.90
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(6-bromo-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one?
The IUPAC name of 2-[[5-(6-bromo-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one (CID 167495061) is 2-[[5-(6-bromo-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one.
What is the SMILES notation for 2-[[5-(6-bromo-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one?
The canonical SMILES for 2-[[5-(6-bromo-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one is CC(C)n1c(SC2CCCC2=O)nnc1-c1cccc(Br)n1.
What is the InChIKey of 2-[[5-(6-bromo-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one?
The InChIKey is DNQHUKUYPNXDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4OS/c1-9(2)20-14(10-5-3-8-13(16)17-10)18-19-15(20)22-12-7-4-6-11(12)21/h3,5,8-9,12H,4,6-7H2,1-2H3.
What are the key properties of 2-[[5-(6-bromo-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one?
2-[[5-(6-bromo-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one has a molecular weight of 381.30 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(6-bromo-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one is sourced from PubChem (CID 167495061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).