1-[4-(1H-1,2,4-triazol-5-yl)phenyl]butane-2-thiol

C12H15N3S — CID 123605685

IUPAC1-[4-(1H-1,2,4-triazol-5-yl)phenyl]butane-2-thiol
SMILESCCC(S)Cc1ccc(-c2ncn[nH]2)cc1
InChIInChI=1S/C12H15N3S/c1-2-11(16)7-9-3-5-10(6-4-9)12-13-8-14-15-12/h3-6,8,11,16H,2,7H2,1H3,(H,13,14,15)
InChIKeyIBQUJIJKLZUVSF-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.72
Rot. Bonds4

About 1-[4-(1H-1,2,4-triazol-5-yl)phenyl]butane-2-thiol

1-[4-(1H-1,2,4-triazol-5-yl)phenyl]butane-2-thiol (PubChem CID 123605685) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 1-[4-(1H-1,2,4-triazol-5-yl)phenyl]butane-2-thiol.

Molecular Properties

Compound Name1-[4-(1H-1,2,4-triazol-5-yl)phenyl]butane-2-thiol
PubChem CID123605685
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name1-[4-(1H-1,2,4-triazol-5-yl)phenyl]butane-2-thiol
SMILESCCC(S)Cc1ccc(-c2ncn[nH]2)cc1
InChIInChI=1S/C12H15N3S/c1-2-11(16)7-9-3-5-10(6-4-9)12-13-8-14-15-12/h3-6,8,11,16H,2,7H2,1H3,(H,13,14,15)
InChIKeyIBQUJIJKLZUVSF-UHFFFAOYSA-N
XLogP2.72
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.72
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-[4-(1H-1,2,4-triazol-5-yl)phenyl]butane-2-thiol?
The IUPAC name of 1-[4-(1H-1,2,4-triazol-5-yl)phenyl]butane-2-thiol (CID 123605685) is 1-[4-(1H-1,2,4-triazol-5-yl)phenyl]butane-2-thiol.
What is the SMILES notation for 1-[4-(1H-1,2,4-triazol-5-yl)phenyl]butane-2-thiol?
The canonical SMILES for 1-[4-(1H-1,2,4-triazol-5-yl)phenyl]butane-2-thiol is CCC(S)Cc1ccc(-c2ncn[nH]2)cc1.
What is the InChIKey of 1-[4-(1H-1,2,4-triazol-5-yl)phenyl]butane-2-thiol?
The InChIKey is IBQUJIJKLZUVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-2-11(16)7-9-3-5-10(6-4-9)12-13-8-14-15-12/h3-6,8,11,16H,2,7H2,1H3,(H,13,14,15).
What are the key properties of 1-[4-(1H-1,2,4-triazol-5-yl)phenyl]butane-2-thiol?
1-[4-(1H-1,2,4-triazol-5-yl)phenyl]butane-2-thiol has a molecular weight of 233.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-1,2,4-triazol-5-yl)phenyl]butane-2-thiol is sourced from PubChem (CID 123605685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).