4-(4-propoxyphenyl)-1H-1,2,4-triazole-5-thione

C11H13N3OS — CID 62329532

IUPAC4-(4-propoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCCOc1ccc(-n2cn[nH]c2=S)cc1
InChIInChI=1S/C11H13N3OS/c1-2-7-15-10-5-3-9(4-6-10)14-8-12-13-11(14)16/h3-6,8H,2,7H2,1H3,(H,13,16)
InChIKeyBDIFKMSHQILOBE-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.72
Rot. Bonds4

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

4-(4-propoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 62329532) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-(4-propoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-propoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID62329532
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name4-(4-propoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCCOc1ccc(-n2cn[nH]c2=S)cc1
InChIInChI=1S/C11H13N3OS/c1-2-7-15-10-5-3-9(4-6-10)14-8-12-13-11(14)16/h3-6,8H,2,7H2,1H3,(H,13,16)
InChIKeyBDIFKMSHQILOBE-UHFFFAOYSA-N
XLogP2.72
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-chloro-3-methylphenoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 157430703
4-(4-propoxyphenyl)-1,2,4-triazole
CID 91684257
3-(4-propoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289232
N-methyl-1-(4-propoxyphenyl)imidazol-2-amine
CID 106569632
4-(3-phenoxypropyl)-1H-1,2,4-triazole-5-thione
CID 62380786
2-[3-(4-propoxyphenyl)imidazol-4-yl]propan-2-amine
CID 114705530
4-[(Z)-(3-butoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 112538442
2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenoxy]ethanethioamide
CID 107410490
1-methyl-3-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]urea
CID 69469579
4-amino-6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 98713218
1-(4-butoxyphenyl)-2-methylimidazole
CID 11148936
azane;propoxybenzene
CID 66667480

Frequently Asked Questions

What is the IUPAC name of 4-(4-propoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-propoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 62329532) is 4-(4-propoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-propoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-propoxyphenyl)-1H-1,2,4-triazole-5-thione is CCCOc1ccc(-n2cn[nH]c2=S)cc1.
What is the InChIKey of 4-(4-propoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BDIFKMSHQILOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-2-7-15-10-5-3-9(4-6-10)14-8-12-13-11(14)16/h3-6,8H,2,7H2,1H3,(H,13,16).
What are the key properties of 4-(4-propoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(4-propoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 235.31 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62329532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).