2-[[3-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane

C14H21BrN4O3S2 — CID 118030481

IUPAC2-[[3-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)CCOCn1nc(-c2ccc(Br)cn2)nc1S(C)(=O)=O
InChIInChI=1S/C14H21BrN4O3S2/c1-23(2,3)8-7-22-10-19-14(24(4,20)21)17-13(18-19)12-6-5-11(15)9-16-12/h5-6,9H,7-8,10H2,1-4H3
InChIKeyFSCSZKTYUPAXGX-UHFFFAOYSA-N
MW437.39 g/mol
LogP2.17
Rot. Bonds7

About 2-[[3-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane

2-[[3-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane (PubChem CID 118030481) has the molecular formula C14H21BrN4O3S2 and a molecular weight of 437.39 g/mol. Its IUPAC name is 2-[[3-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name2-[[3-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
PubChem CID118030481
Molecular FormulaC14H21BrN4O3S2
Molecular Weight437.39 g/mol
Exact Mass436.02
IUPAC Name2-[[3-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)CCOCn1nc(-c2ccc(Br)cn2)nc1S(C)(=O)=O
InChIInChI=1S/C14H21BrN4O3S2/c1-23(2,3)8-7-22-10-19-14(24(4,20)21)17-13(18-19)12-6-5-11(15)9-16-12/h5-6,9H,7-8,10H2,1-4H3
InChIKeyFSCSZKTYUPAXGX-UHFFFAOYSA-N
XLogP2.17
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The IUPAC name of 2-[[3-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane (CID 118030481) is 2-[[3-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane.
What is the SMILES notation for 2-[[3-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The canonical SMILES for 2-[[3-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane is CS(C)(C)CCOCn1nc(-c2ccc(Br)cn2)nc1S(C)(=O)=O.
What is the InChIKey of 2-[[3-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The InChIKey is FSCSZKTYUPAXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O3S2/c1-23(2,3)8-7-22-10-19-14(24(4,20)21)17-13(18-19)12-6-5-11(15)9-16-12/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of 2-[[3-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
2-[[3-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane has a molecular weight of 437.39 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 118030481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).