6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoic acid

C13H17N5O2S — CID 164872979

IUPAC6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoic acid
SMILESCSc1ncc(-c2cn(CCCCCC(=O)O)nn2)cn1
InChIInChI=1S/C13H17N5O2S/c1-21-13-14-7-10(8-15-13)11-9-18(17-16-11)6-4-2-3-5-12(19)20/h7-9H,2-6H2,1H3,(H,19,20)
InChIKeyDRKVCNRFGXHNNY-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.10
Rot. Bonds8

About 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoic acid

6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoic acid (PubChem CID 164872979) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoic acid
PubChem CID164872979
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoic acid
SMILESCSc1ncc(-c2cn(CCCCCC(=O)O)nn2)cn1
InChIInChI=1S/C13H17N5O2S/c1-21-13-14-7-10(8-15-13)11-9-18(17-16-11)6-4-2-3-5-12(19)20/h7-9H,2-6H2,1H3,(H,19,20)
InChIKeyDRKVCNRFGXHNNY-UHFFFAOYSA-N
XLogP2.10
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
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 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoic acid?
The IUPAC name of 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoic acid (CID 164872979) is 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoic acid?
The canonical SMILES for 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoic acid is CSc1ncc(-c2cn(CCCCCC(=O)O)nn2)cn1.
What is the InChIKey of 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoic acid?
The InChIKey is DRKVCNRFGXHNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-21-13-14-7-10(8-15-13)11-9-18(17-16-11)6-4-2-3-5-12(19)20/h7-9H,2-6H2,1H3,(H,19,20).
What are the key properties of 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoic acid?
6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoic acid has a molecular weight of 307.38 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoic acid is sourced from PubChem (CID 164872979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).