4-(3-phenoxypropyl)-1H-1,2,4-triazole-5-thione

C11H13N3OS — CID 62380786

IUPAC4-(3-phenoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1CCCOc1ccccc1
InChIInChI=1S/C11H13N3OS/c16-11-13-12-9-14(11)7-4-8-15-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,13,16)
InChIKeyDFPDNIJGOYWEAS-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.41
Rot. Bonds5

About 4-(3-phenoxypropyl)-1H-1,2,4-triazole-5-thione

4-(3-phenoxypropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 62380786) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-(3-phenoxypropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-phenoxypropyl)-1H-1,2,4-triazole-5-thione
PubChem CID62380786
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name4-(3-phenoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1CCCOc1ccccc1
InChIInChI=1S/C11H13N3OS/c16-11-13-12-9-14(11)7-4-8-15-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,13,16)
InChIKeyDFPDNIJGOYWEAS-UHFFFAOYSA-N
XLogP2.41
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorobutyl)-1H-1,2,4-triazole-5-thione
CID 23459241
4-(2,2-diphenylethyl)-1H-1,2,4-triazole-5-thione
CID 21302008
4-(4-propoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 62329532
4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519047
3-(3-phenoxypropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483596
1-(3-phenoxypropyl)pyrrole-2-carboxylic acid
CID 62381154
5-iodo-3-(3-phenoxypropyl)pyrimidin-4-one
CID 66310566
4-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-thione
CID 83530398
4-[(2-bromophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 61414100
4-(2-phenoxyethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 55017667
1-(3-phenoxypropyl)pyrazole
CID 55028379
3-phenoxypropane-1-thiol
CID 18792707

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenoxypropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-phenoxypropyl)-1H-1,2,4-triazole-5-thione (CID 62380786) is 4-(3-phenoxypropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-phenoxypropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-phenoxypropyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1CCCOc1ccccc1.
What is the InChIKey of 4-(3-phenoxypropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DFPDNIJGOYWEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c16-11-13-12-9-14(11)7-4-8-15-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,13,16).
What are the key properties of 4-(3-phenoxypropyl)-1H-1,2,4-triazole-5-thione?
4-(3-phenoxypropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 235.31 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenoxypropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62380786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).