1-(1H-1,2,4-triazol-5-yl)pentane-2-thiol

C7H13N3S — CID 56974647

IUPAC1-(1H-1,2,4-triazol-5-yl)pentane-2-thiol
SMILESCCCC(S)Cc1ncn[nH]1
InChIInChI=1S/C7H13N3S/c1-2-3-6(11)4-7-8-5-9-10-7/h5-6,11H,2-4H2,1H3,(H,8,9,10)
InChIKeyYQRGSGFLZPLFQA-UHFFFAOYSA-N
MW171.27 g/mol
LogP1.45
Rot. Bonds4

About 1-(1H-1,2,4-triazol-5-yl)pentane-2-thiol

1-(1H-1,2,4-triazol-5-yl)pentane-2-thiol (PubChem CID 56974647) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-yl)pentane-2-thiol.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-yl)pentane-2-thiol
PubChem CID56974647
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name1-(1H-1,2,4-triazol-5-yl)pentane-2-thiol
SMILESCCCC(S)Cc1ncn[nH]1
InChIInChI=1S/C7H13N3S/c1-2-3-6(11)4-7-8-5-9-10-7/h5-6,11H,2-4H2,1H3,(H,8,9,10)
InChIKeyYQRGSGFLZPLFQA-UHFFFAOYSA-N
XLogP1.45
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazol-5-yl)pentane-2-thiol?
The IUPAC name of 1-(1H-1,2,4-triazol-5-yl)pentane-2-thiol (CID 56974647) is 1-(1H-1,2,4-triazol-5-yl)pentane-2-thiol.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-yl)pentane-2-thiol?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-yl)pentane-2-thiol is CCCC(S)Cc1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-yl)pentane-2-thiol?
The InChIKey is YQRGSGFLZPLFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-2-3-6(11)4-7-8-5-9-10-7/h5-6,11H,2-4H2,1H3,(H,8,9,10).
What are the key properties of 1-(1H-1,2,4-triazol-5-yl)pentane-2-thiol?
1-(1H-1,2,4-triazol-5-yl)pentane-2-thiol has a molecular weight of 171.27 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-yl)pentane-2-thiol is sourced from PubChem (CID 56974647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).