[1-(2-chlorophenyl)triazol-4-yl]-morpholin-4-ylmethanethione

C13H13ClN4OS — CID 1499686

IUPAC[1-(2-chlorophenyl)triazol-4-yl]-morpholin-4-ylmethanethione
SMILESS=C(c1cn(-c2ccccc2Cl)nn1)N1CCOCC1
InChIInChI=1S/C13H13ClN4OS/c14-10-3-1-2-4-12(10)18-9-11(15-16-18)13(20)17-5-7-19-8-6-17/h1-4,9H,5-8H2
InChIKeyZCAZMKOWSRXKTL-UHFFFAOYSA-N
MW308.79 g/mol
LogP1.93
Rot. Bonds2

About [1-(2-chlorophenyl)triazol-4-yl]-morpholin-4-ylmethanethione

[1-(2-chlorophenyl)triazol-4-yl]-morpholin-4-ylmethanethione (PubChem CID 1499686) has the molecular formula C13H13ClN4OS and a molecular weight of 308.79 g/mol. Its IUPAC name is [1-(2-chlorophenyl)triazol-4-yl]-morpholin-4-ylmethanethione.

Molecular Properties

Compound Name[1-(2-chlorophenyl)triazol-4-yl]-morpholin-4-ylmethanethione
PubChem CID1499686
Molecular FormulaC13H13ClN4OS
Molecular Weight308.79 g/mol
Exact Mass308.05
IUPAC Name[1-(2-chlorophenyl)triazol-4-yl]-morpholin-4-ylmethanethione
SMILESS=C(c1cn(-c2ccccc2Cl)nn1)N1CCOCC1
InChIInChI=1S/C13H13ClN4OS/c14-10-3-1-2-4-12(10)18-9-11(15-16-18)13(20)17-5-7-19-8-6-17/h1-4,9H,5-8H2
InChIKeyZCAZMKOWSRXKTL-UHFFFAOYSA-N
XLogP1.93
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)triazol-4-yl]-morpholin-4-ylmethanethione?
The IUPAC name of [1-(2-chlorophenyl)triazol-4-yl]-morpholin-4-ylmethanethione (CID 1499686) is [1-(2-chlorophenyl)triazol-4-yl]-morpholin-4-ylmethanethione.
What is the SMILES notation for [1-(2-chlorophenyl)triazol-4-yl]-morpholin-4-ylmethanethione?
The canonical SMILES for [1-(2-chlorophenyl)triazol-4-yl]-morpholin-4-ylmethanethione is S=C(c1cn(-c2ccccc2Cl)nn1)N1CCOCC1.
What is the InChIKey of [1-(2-chlorophenyl)triazol-4-yl]-morpholin-4-ylmethanethione?
The InChIKey is ZCAZMKOWSRXKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4OS/c14-10-3-1-2-4-12(10)18-9-11(15-16-18)13(20)17-5-7-19-8-6-17/h1-4,9H,5-8H2.
What are the key properties of [1-(2-chlorophenyl)triazol-4-yl]-morpholin-4-ylmethanethione?
[1-(2-chlorophenyl)triazol-4-yl]-morpholin-4-ylmethanethione has a molecular weight of 308.79 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)triazol-4-yl]-morpholin-4-ylmethanethione is sourced from PubChem (CID 1499686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).