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

C7H13N3S — CID 134503596

IUPAC(1R)-1-(1H-1,2,4-triazol-5-yl)pentane-1-thiol
SMILESCCCC[C@@H](S)c1ncn[nH]1
InChIInChI=1S/C7H13N3S/c1-2-3-4-6(11)7-8-5-9-10-7/h5-6,11H,2-4H2,1H3,(H,8,9,10)/t6-/m1/s1
InChIKeyLBKZWJLTUOHWKX-ZCFIWIBFSA-N
MW171.27 g/mol
LogP1.97
Rot. Bonds4

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

(1R)-1-(1H-1,2,4-triazol-5-yl)pentane-1-thiol (PubChem CID 134503596) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is (1R)-1-(1H-1,2,4-triazol-5-yl)pentane-1-thiol.

Molecular Properties

Compound Name(1R)-1-(1H-1,2,4-triazol-5-yl)pentane-1-thiol
PubChem CID134503596
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name(1R)-1-(1H-1,2,4-triazol-5-yl)pentane-1-thiol
SMILESCCCC[C@@H](S)c1ncn[nH]1
InChIInChI=1S/C7H13N3S/c1-2-3-4-6(11)7-8-5-9-10-7/h5-6,11H,2-4H2,1H3,(H,8,9,10)/t6-/m1/s1
InChIKeyLBKZWJLTUOHWKX-ZCFIWIBFSA-N
XLogP1.97
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 ≤ 51.97
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 (1R)-1-(1H-1,2,4-triazol-5-yl)pentane-1-thiol?
The IUPAC name of (1R)-1-(1H-1,2,4-triazol-5-yl)pentane-1-thiol (CID 134503596) is (1R)-1-(1H-1,2,4-triazol-5-yl)pentane-1-thiol.
What is the SMILES notation for (1R)-1-(1H-1,2,4-triazol-5-yl)pentane-1-thiol?
The canonical SMILES for (1R)-1-(1H-1,2,4-triazol-5-yl)pentane-1-thiol is CCCC[C@@H](S)c1ncn[nH]1.
What is the InChIKey of (1R)-1-(1H-1,2,4-triazol-5-yl)pentane-1-thiol?
The InChIKey is LBKZWJLTUOHWKX-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H13N3S/c1-2-3-4-6(11)7-8-5-9-10-7/h5-6,11H,2-4H2,1H3,(H,8,9,10)/t6-/m1/s1.
What are the key properties of (1R)-1-(1H-1,2,4-triazol-5-yl)pentane-1-thiol?
(1R)-1-(1H-1,2,4-triazol-5-yl)pentane-1-thiol has a molecular weight of 171.27 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1H-1,2,4-triazol-5-yl)pentane-1-thiol is sourced from PubChem (CID 134503596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).