1-[(E)-hex-2-enyl]-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine

C16H28N4S — CID 50954231

IUPAC1-[(E)-hex-2-enyl]-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine
SMILESCCC/C=C/CN1CCC(Cc2nnc(SC)n2C)CC1
InChIInChI=1S/C16H28N4S/c1-4-5-6-7-10-20-11-8-14(9-12-20)13-15-17-18-16(21-3)19(15)2/h6-7,14H,4-5,8-13H2,1-3H3/b7-6+
InChIKeyWDVNQYBGUGZLAE-VOTSOKGWSA-N
MW308.50 g/mol
LogP3.15
Rot. Bonds7

About 1-[(E)-hex-2-enyl]-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine

1-[(E)-hex-2-enyl]-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine (PubChem CID 50954231) has the molecular formula C16H28N4S and a molecular weight of 308.50 g/mol. Its IUPAC name is 1-[(E)-hex-2-enyl]-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine.

Molecular Properties

Compound Name1-[(E)-hex-2-enyl]-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine
PubChem CID50954231
Molecular FormulaC16H28N4S
Molecular Weight308.50 g/mol
Exact Mass308.20
IUPAC Name1-[(E)-hex-2-enyl]-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine
SMILESCCC/C=C/CN1CCC(Cc2nnc(SC)n2C)CC1
InChIInChI=1S/C16H28N4S/c1-4-5-6-7-10-20-11-8-14(9-12-20)13-15-17-18-16(21-3)19(15)2/h6-7,14H,4-5,8-13H2,1-3H3/b7-6+
InChIKeyWDVNQYBGUGZLAE-VOTSOKGWSA-N
XLogP3.15
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(E)-hex-2-enyl]-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine with MolForge

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

Launch Full Analysis

Related Compounds

CID 9168999
CID 9168999
CID 45218632
CID 45218632
CID 126466102
CID 126466102
CID 26317787
CID 26317787
CID 26317791
CID 26317791
CID 29218146
CID 29218146
CID 72080759
CID 72080759
CID 75100877
CID 75100877
CID 118757951
CID 118757951
CID 121846916
CID 121846916

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-hex-2-enyl]-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine?
The IUPAC name of 1-[(E)-hex-2-enyl]-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine (CID 50954231) is 1-[(E)-hex-2-enyl]-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine.
What is the SMILES notation for 1-[(E)-hex-2-enyl]-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine?
The canonical SMILES for 1-[(E)-hex-2-enyl]-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine is CCC/C=C/CN1CCC(Cc2nnc(SC)n2C)CC1.
What is the InChIKey of 1-[(E)-hex-2-enyl]-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine?
The InChIKey is WDVNQYBGUGZLAE-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H28N4S/c1-4-5-6-7-10-20-11-8-14(9-12-20)13-15-17-18-16(21-3)19(15)2/h6-7,14H,4-5,8-13H2,1-3H3/b7-6+.
What are the key properties of 1-[(E)-hex-2-enyl]-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine?
1-[(E)-hex-2-enyl]-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine has a molecular weight of 308.50 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-hex-2-enyl]-4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]piperidine is sourced from PubChem (CID 50954231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).