3-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C16H16N4O2S2 — CID 1478843

IUPAC3-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2csc(-c3ccc(OC)c(OC)c3)n2)n[nH]c1=S
InChIInChI=1S/C16H16N4O2S2/c1-4-7-20-14(18-19-16(20)23)11-9-24-15(17-11)10-5-6-12(21-2)13(8-10)22-3/h4-6,8-9H,1,7H2,2-3H3,(H,19,23)
InChIKeyIUEULVSCJUDJBL-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.93
Rot. Bonds6

About 3-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 1478843) has the molecular formula C16H16N4O2S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID1478843
Molecular FormulaC16H16N4O2S2
Molecular Weight360.46 g/mol
Exact Mass360.07
IUPAC Name3-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2csc(-c3ccc(OC)c(OC)c3)n2)n[nH]c1=S
InChIInChI=1S/C16H16N4O2S2/c1-4-7-20-14(18-19-16(20)23)11-9-24-15(17-11)10-5-6-12(21-2)13(8-10)22-3/h4-6,8-9H,1,7H2,2-3H3,(H,19,23)
InChIKeyIUEULVSCJUDJBL-UHFFFAOYSA-N
XLogP3.93
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-Dimethoxyphenyl)-1,3-thiazol-2-amine
CID 332397
4-[4-(3,4-Dimethoxy-phenyl)-thiazol-2-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 18537289
5-[[2-(4-Ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2460529
2-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-4-phenyl-1,3-thiazole
CID 9648910
4-[4-(3,4-Dimethoxy-phenyl)-thiazol-2-yl]-5-methyl-thiophene-2-carboxamidine
CID 44363891
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2,5-dihydro-1H-pyrrol-3-ol
CID 135442397
2-[5-(3,4-dimethoxyphenyl)-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]-4-(4-fluorophenyl)-1,3-thiazole
CID 17589777
3,4-Dimethoxybenzaldehyde [4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]hydrazone
CID 6900726
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
CID 9613181
2-(3,4-Dimethoxyphenyl)-4-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazole
CID 16291254
5-amino-4-(4-(3,4-dimethoxyphenyl)thiazol-2-yl)-1-isopropyl-1H-pyrrol-3(2H)-one
CID 135400766
N-[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 155549566

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 1478843) is 3-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2csc(-c3ccc(OC)c(OC)c3)n2)n[nH]c1=S.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is IUEULVSCJUDJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S2/c1-4-7-20-14(18-19-16(20)23)11-9-24-15(17-11)10-5-6-12(21-2)13(8-10)22-3/h4-6,8-9H,1,7H2,2-3H3,(H,19,23).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 360.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1478843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).