5-(3,4-dimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione

C10H11N3O2S — CID 820006

IUPAC5-(3,4-dimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nc(=S)[nH][nH]2)cc1OC
InChIInChI=1S/C10H11N3O2S/c1-14-7-4-3-6(5-8(7)15-2)9-11-10(16)13-12-9/h3-5H,1-2H3,(H2,11,12,13,16)
InChIKeyGOAFWCLLGUXBRK-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.15
Rot. Bonds3

About 5-(3,4-dimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(3,4-dimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 820006) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID820006
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Name5-(3,4-dimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nc(=S)[nH][nH]2)cc1OC
InChIInChI=1S/C10H11N3O2S/c1-14-7-4-3-6(5-8(7)15-2)9-11-10(16)13-12-9/h3-5H,1-2H3,(H2,11,12,13,16)
InChIKeyGOAFWCLLGUXBRK-UHFFFAOYSA-N
XLogP2.15
TPSA62.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thiol
CID 689101
5-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 676755
4-amino-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 854615
3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thiol
CID 888792
5-(4-butoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 2214914
5-(3,4-dimethoxyphenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 707899
3H-1,2,4-Triazole-3-thione, 1,2-dihydro-5-(2-methoxyphenyl)-
CID 927247
4-allyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 661928
5-(4-propoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 2215568
5-(2H-1,3-Benzodioxol-5-yl)-1,2-dihydro-3H-1,2,4-triazole-3-thione
CID 12654321
((3,4-Dimethoxyphenyl)methyl)hydrazine
CID 8678
Benzamidine, 3,4-dimethoxy-, monohydrochloride
CID 40033

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 820006) is 5-(3,4-dimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is COc1ccc(-c2nc(=S)[nH][nH]2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is GOAFWCLLGUXBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-14-7-4-3-6(5-8(7)15-2)9-11-10(16)13-12-9/h3-5H,1-2H3,(H2,11,12,13,16).
What are the key properties of 5-(3,4-dimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(3,4-dimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 237.28 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 820006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).