3-[(4-ethylphenoxy)methyl]-4-(6-methylheptan-2-yl)-1H-1,2,4-triazole-5-thione

C19H29N3OS — CID 3685837

IUPAC3-[(4-ethylphenoxy)methyl]-4-(6-methylheptan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(OCc2n[nH]c(=S)n2C(C)CCCC(C)C)cc1
InChIInChI=1S/C19H29N3OS/c1-5-16-9-11-17(12-10-16)23-13-18-20-21-19(24)22(18)15(4)8-6-7-14(2)3/h9-12,14-15H,5-8,13H2,1-4H3,(H,21,24)
InChIKeyGCWFBJNERWTBLJ-UHFFFAOYSA-N
MW347.53 g/mol
LogP5.47
Rot. Bonds9

About 3-[(4-ethylphenoxy)methyl]-4-(6-methylheptan-2-yl)-1H-1,2,4-triazole-5-thione

3-[(4-ethylphenoxy)methyl]-4-(6-methylheptan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 3685837) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is 3-[(4-ethylphenoxy)methyl]-4-(6-methylheptan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-ethylphenoxy)methyl]-4-(6-methylheptan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID3685837
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC Name3-[(4-ethylphenoxy)methyl]-4-(6-methylheptan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(OCc2n[nH]c(=S)n2C(C)CCCC(C)C)cc1
InChIInChI=1S/C19H29N3OS/c1-5-16-9-11-17(12-10-16)23-13-18-20-21-19(24)22(18)15(4)8-6-7-14(2)3/h9-12,14-15H,5-8,13H2,1-4H3,(H,21,24)
InChIKeyGCWFBJNERWTBLJ-UHFFFAOYSA-N
XLogP5.47
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.53
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[(4-ethylphenoxy)methyl]-4-(6-methylheptan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-ethylphenoxy)methyl]-4-(6-methylheptan-2-yl)-1H-1,2,4-triazole-5-thione (CID 3685837) is 3-[(4-ethylphenoxy)methyl]-4-(6-methylheptan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-ethylphenoxy)methyl]-4-(6-methylheptan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-ethylphenoxy)methyl]-4-(6-methylheptan-2-yl)-1H-1,2,4-triazole-5-thione is CCc1ccc(OCc2n[nH]c(=S)n2C(C)CCCC(C)C)cc1.
What is the InChIKey of 3-[(4-ethylphenoxy)methyl]-4-(6-methylheptan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GCWFBJNERWTBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-5-16-9-11-17(12-10-16)23-13-18-20-21-19(24)22(18)15(4)8-6-7-14(2)3/h9-12,14-15H,5-8,13H2,1-4H3,(H,21,24).
What are the key properties of 3-[(4-ethylphenoxy)methyl]-4-(6-methylheptan-2-yl)-1H-1,2,4-triazole-5-thione?
3-[(4-ethylphenoxy)methyl]-4-(6-methylheptan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 347.53 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenoxy)methyl]-4-(6-methylheptan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3685837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).