1-[[5-[5-(6-chloro-3-pyridinyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C14H11ClN4O2S — CID 126610020

IUPAC1-[[5-[5-(6-chloro-3-pyridinyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2ccc(-c3ccc(Cl)nc3)o2)n1
InChIInChI=1S/C14H11ClN4O2S/c1-8(20)7-22-14-17-13(18-19-14)11-4-3-10(21-11)9-2-5-12(15)16-6-9/h2-6H,7H2,1H3,(H,17,18,19)
InChIKeyPVCXZRJKRXOZGA-UHFFFAOYSA-N
MW334.79 g/mol
LogP3.46
Rot. Bonds5

About 1-[[5-[5-(6-chloro-3-pyridinyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[5-[5-(6-chloro-3-pyridinyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 126610020) has the molecular formula C14H11ClN4O2S and a molecular weight of 334.79 g/mol. Its IUPAC name is 1-[[5-[5-(6-chloro-3-pyridinyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-[5-(6-chloro-3-pyridinyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID126610020
Molecular FormulaC14H11ClN4O2S
Molecular Weight334.79 g/mol
Exact Mass334.03
IUPAC Name1-[[5-[5-(6-chloro-3-pyridinyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2ccc(-c3ccc(Cl)nc3)o2)n1
InChIInChI=1S/C14H11ClN4O2S/c1-8(20)7-22-14-17-13(18-19-14)11-4-3-10(21-11)9-2-5-12(15)16-6-9/h2-6H,7H2,1H3,(H,17,18,19)
InChIKeyPVCXZRJKRXOZGA-UHFFFAOYSA-N
XLogP3.46
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.79
LogP ≤ 53.46
H-Bond Donors ≤ 51
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 1-[[5-[5-(6-chloro-3-pyridinyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-[5-(6-chloro-3-pyridinyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 126610020) is 1-[[5-[5-(6-chloro-3-pyridinyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-[5-(6-chloro-3-pyridinyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-[5-(6-chloro-3-pyridinyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1n[nH]c(-c2ccc(-c3ccc(Cl)nc3)o2)n1.
What is the InChIKey of 1-[[5-[5-(6-chloro-3-pyridinyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is PVCXZRJKRXOZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O2S/c1-8(20)7-22-14-17-13(18-19-14)11-4-3-10(21-11)9-2-5-12(15)16-6-9/h2-6H,7H2,1H3,(H,17,18,19).
What are the key properties of 1-[[5-[5-(6-chloro-3-pyridinyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-[5-(6-chloro-3-pyridinyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 334.79 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-(6-chloro-3-pyridinyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 126610020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).