4-[5-(6-methylheptyl)triazol-1-yl]butane-1-thiol

C14H27N3S — CID 130380781

IUPAC4-[5-(6-methylheptyl)triazol-1-yl]butane-1-thiol
SMILESCC(C)CCCCCc1cnnn1CCCCS
InChIInChI=1S/C14H27N3S/c1-13(2)8-4-3-5-9-14-12-15-16-17(14)10-6-7-11-18/h12-13,18H,3-11H2,1-2H3
InChIKeyWEDZATZDISZGIN-UHFFFAOYSA-N
MW269.46 g/mol
LogP3.75
Rot. Bonds10

About 4-[5-(6-methylheptyl)triazol-1-yl]butane-1-thiol

4-[5-(6-methylheptyl)triazol-1-yl]butane-1-thiol (PubChem CID 130380781) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is 4-[5-(6-methylheptyl)triazol-1-yl]butane-1-thiol.

Molecular Properties

Compound Name4-[5-(6-methylheptyl)triazol-1-yl]butane-1-thiol
PubChem CID130380781
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC Name4-[5-(6-methylheptyl)triazol-1-yl]butane-1-thiol
SMILESCC(C)CCCCCc1cnnn1CCCCS
InChIInChI=1S/C14H27N3S/c1-13(2)8-4-3-5-9-14-12-15-16-17(14)10-6-7-11-18/h12-13,18H,3-11H2,1-2H3
InChIKeyWEDZATZDISZGIN-UHFFFAOYSA-N
XLogP3.75
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-methylheptyl)triazol-1-yl]butane-1-thiol?
The IUPAC name of 4-[5-(6-methylheptyl)triazol-1-yl]butane-1-thiol (CID 130380781) is 4-[5-(6-methylheptyl)triazol-1-yl]butane-1-thiol.
What is the SMILES notation for 4-[5-(6-methylheptyl)triazol-1-yl]butane-1-thiol?
The canonical SMILES for 4-[5-(6-methylheptyl)triazol-1-yl]butane-1-thiol is CC(C)CCCCCc1cnnn1CCCCS.
What is the InChIKey of 4-[5-(6-methylheptyl)triazol-1-yl]butane-1-thiol?
The InChIKey is WEDZATZDISZGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-13(2)8-4-3-5-9-14-12-15-16-17(14)10-6-7-11-18/h12-13,18H,3-11H2,1-2H3.
What are the key properties of 4-[5-(6-methylheptyl)triazol-1-yl]butane-1-thiol?
4-[5-(6-methylheptyl)triazol-1-yl]butane-1-thiol has a molecular weight of 269.46 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-methylheptyl)triazol-1-yl]butane-1-thiol is sourced from PubChem (CID 130380781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).