4-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione

C13H17N3OS — CID 829986

IUPAC4-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)Oc1ccc(Cc2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C13H17N3OS/c1-9(2)17-11-6-4-10(5-7-11)8-12-14-15-13(18)16(12)3/h4-7,9H,8H2,1-3H3,(H,15,18)
InChIKeyGTLMCZOKNMURPD-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.86
Rot. Bonds4

About 4-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione

4-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 829986) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID829986
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name4-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)Oc1ccc(Cc2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C13H17N3OS/c1-9(2)17-11-6-4-10(5-7-11)8-12-14-15-13(18)16(12)3/h4-7,9H,8H2,1-3H3,(H,15,18)
InChIKeyGTLMCZOKNMURPD-UHFFFAOYSA-N
XLogP2.86
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.86
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-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 823322
4-methyl-3-[1-(4-propan-2-ylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 3326048
3-[(2R)-2-hydroxypropyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 40567599
3-[(3,4-dichlorophenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 19619420
4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 938443
3-(chloromethyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 59755573
3-[(4-bromophenyl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300083
3-[(4-methoxyphenyl)methyl]-4-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243871
3-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pent-2-enamide
CID 126810117
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]propanamide
CID 55958566
3-[(4-methoxyphenyl)methyl]-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 23350673
3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11335642

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 829986) is 4-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is CC(C)Oc1ccc(Cc2n[nH]c(=S)n2C)cc1.
What is the InChIKey of 4-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is GTLMCZOKNMURPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-9(2)17-11-6-4-10(5-7-11)8-12-14-15-13(18)16(12)3/h4-7,9H,8H2,1-3H3,(H,15,18).
What are the key properties of 4-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 263.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 829986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).