4-[(2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione

C14H20N4OS — CID 4725888

IUPAC4-[(2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1NCc1ccccc1OCC
InChIInChI=1S/C14H20N4OS/c1-3-7-13-16-17-14(20)18(13)15-10-11-8-5-6-9-12(11)19-4-2/h5-6,8-9,15H,3-4,7,10H2,1-2H3,(H,17,20)
InChIKeyPRSYBVQJOJSNJU-UHFFFAOYSA-N
MW292.41 g/mol
LogP3.04
Rot. Bonds7

About 4-[(2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione

4-[(2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 4725888) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 4-[(2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID4725888
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name4-[(2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1NCc1ccccc1OCC
InChIInChI=1S/C14H20N4OS/c1-3-7-13-16-17-14(20)18(13)15-10-11-8-5-6-9-12(11)19-4-2/h5-6,8-9,15H,3-4,7,10H2,1-2H3,(H,17,20)
InChIKeyPRSYBVQJOJSNJU-UHFFFAOYSA-N
XLogP3.04
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725874
4-[(5-bromo-2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725934
4-[(2,3-dichlorophenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725976
4-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 66544459
4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 66545004
4-[[4-[(2-chlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725850
4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725928
4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725931
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 66544504
4-[(2,4-dichlorophenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725868
4-(furan-2-ylmethylamino)-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725982
4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725899

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (CID 4725888) is 4-[(2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1NCc1ccccc1OCC.
What is the InChIKey of 4-[(2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PRSYBVQJOJSNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-3-7-13-16-17-14(20)18(13)15-10-11-8-5-6-9-12(11)19-4-2/h5-6,8-9,15H,3-4,7,10H2,1-2H3,(H,17,20).
What are the key properties of 4-[(2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[(2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 292.41 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4725888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).