2-(4-heptyltriazol-1-yl)ethanethiol

C11H21N3S — CID 130281012

IUPAC2-(4-heptyltriazol-1-yl)ethanethiol
SMILESCCCCCCCc1cn(CCS)nn1
InChIInChI=1S/C11H21N3S/c1-2-3-4-5-6-7-11-10-14(8-9-15)13-12-11/h10,15H,2-9H2,1H3
InChIKeyOKDMAPSSKQVYQC-UHFFFAOYSA-N
MW227.38 g/mol
LogP2.72
Rot. Bonds8

About 2-(4-heptyltriazol-1-yl)ethanethiol

2-(4-heptyltriazol-1-yl)ethanethiol (PubChem CID 130281012) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 2-(4-heptyltriazol-1-yl)ethanethiol.

Molecular Properties

Compound Name2-(4-heptyltriazol-1-yl)ethanethiol
PubChem CID130281012
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name2-(4-heptyltriazol-1-yl)ethanethiol
SMILESCCCCCCCc1cn(CCS)nn1
InChIInChI=1S/C11H21N3S/c1-2-3-4-5-6-7-11-10-14(8-9-15)13-12-11/h10,15H,2-9H2,1H3
InChIKeyOKDMAPSSKQVYQC-UHFFFAOYSA-N
XLogP2.72
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,4-dioctyltriazole
CID 22628762
4-heptyl-1-octyltriazole
CID 146568784
4-(1-heptyltriazol-4-yl)butan-1-amine
CID 104539279
4-(1-hexyltriazol-4-yl)butan-1-amine
CID 104539137
4-(1-nonyltriazol-4-yl)butan-1-amine
CID 104539136
1-hex-5-enyl-4-undecyltriazole
CID 170718913
1-(2-methylpropyl)-4-octyltriazole
CID 163401173
1-[2-(2-ethoxyethoxy)ethyl]-4-pentyltriazole
CID 167478835
2-(1-pentyltriazol-4-yl)ethanamine
CID 116641934
1-heptyl-4-(3-methylbutyl)triazole
CID 68683945
4-hexyl-1-[2-(4-methylphenyl)sulfonylethyl]triazole
CID 102177684
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438

Frequently Asked Questions

What is the IUPAC name of 2-(4-heptyltriazol-1-yl)ethanethiol?
The IUPAC name of 2-(4-heptyltriazol-1-yl)ethanethiol (CID 130281012) is 2-(4-heptyltriazol-1-yl)ethanethiol.
What is the SMILES notation for 2-(4-heptyltriazol-1-yl)ethanethiol?
The canonical SMILES for 2-(4-heptyltriazol-1-yl)ethanethiol is CCCCCCCc1cn(CCS)nn1.
What is the InChIKey of 2-(4-heptyltriazol-1-yl)ethanethiol?
The InChIKey is OKDMAPSSKQVYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-2-3-4-5-6-7-11-10-14(8-9-15)13-12-11/h10,15H,2-9H2,1H3.
What are the key properties of 2-(4-heptyltriazol-1-yl)ethanethiol?
2-(4-heptyltriazol-1-yl)ethanethiol has a molecular weight of 227.38 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-heptyltriazol-1-yl)ethanethiol is sourced from PubChem (CID 130281012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).