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

C13H17N5OS — CID 170283304

IUPAC6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanal
SMILESCSc1ncc(-c2cn(CCCCCC=O)nn2)cn1
InChIInChI=1S/C13H17N5OS/c1-20-13-14-8-11(9-15-13)12-10-18(17-16-12)6-4-2-3-5-7-19/h7-10H,2-6H2,1H3
InChIKeyYSVWZYMEDKUTHA-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.22
Rot. Bonds8

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

6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanal (PubChem CID 170283304) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanal.

Molecular Properties

Compound Name6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanal
PubChem CID170283304
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanal
SMILESCSc1ncc(-c2cn(CCCCCC=O)nn2)cn1
InChIInChI=1S/C13H17N5OS/c1-20-13-14-8-11(9-15-13)12-10-18(17-16-12)6-4-2-3-5-7-19/h7-10H,2-6H2,1H3
InChIKeyYSVWZYMEDKUTHA-UHFFFAOYSA-N
XLogP2.22
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanal?
The IUPAC name of 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanal (CID 170283304) is 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanal.
What is the SMILES notation for 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanal?
The canonical SMILES for 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanal is CSc1ncc(-c2cn(CCCCCC=O)nn2)cn1.
What is the InChIKey of 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanal?
The InChIKey is YSVWZYMEDKUTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-20-13-14-8-11(9-15-13)12-10-18(17-16-12)6-4-2-3-5-7-19/h7-10H,2-6H2,1H3.
What are the key properties of 6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanal?
6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanal has a molecular weight of 291.38 g/mol, XLogP of 2.22, 8 rotatable bonds, 0 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]hexanal is sourced from PubChem (CID 170283304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).