4-propan-2-yl-3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-thione

C14H19N3OS — CID 115390098

IUPAC4-propan-2-yl-3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCCOc1cccc(-c2n[nH]c(=S)n2C(C)C)c1
InChIInChI=1S/C14H19N3OS/c1-4-8-18-12-7-5-6-11(9-12)13-15-16-14(19)17(13)10(2)3/h5-7,9-10H,4,8H2,1-3H3,(H,16,19)
InChIKeyMQOJNOFNJGCYFX-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.98
Rot. Bonds5

About 4-propan-2-yl-3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-thione

4-propan-2-yl-3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390098) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-propan-2-yl-3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-propan-2-yl-3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID115390098
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name4-propan-2-yl-3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCCOc1cccc(-c2n[nH]c(=S)n2C(C)C)c1
InChIInChI=1S/C14H19N3OS/c1-4-8-18-12-7-5-6-11(9-12)13-15-16-14(19)17(13)10(2)3/h5-7,9-10H,4,8H2,1-3H3,(H,16,19)
InChIKeyMQOJNOFNJGCYFX-UHFFFAOYSA-N
XLogP3.98
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.98
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

3-(3-fluoro-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390189
2-methyl-6-(3-propoxyphenyl)pyridin-3-amine
CID 82467694
4-propan-2-yl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione
CID 115390219
3-(3-hydroxy-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300569
ethyl 3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381918
4-propan-2-yl-3-(4-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 113300165
3-(3,5-dichlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300145
N,N-diethyl-3-[4-[(2R)-1-methoxypropan-2-yl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2376066
3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425200
4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 51358810
4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 57386483
3-methyl-5-(3-propoxyphenyl)pyridine
CID 143608383

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-propan-2-yl-3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 115390098) is 4-propan-2-yl-3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-propan-2-yl-3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-propan-2-yl-3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-thione is CCCOc1cccc(-c2n[nH]c(=S)n2C(C)C)c1.
What is the InChIKey of 4-propan-2-yl-3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MQOJNOFNJGCYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-4-8-18-12-7-5-6-11(9-12)13-15-16-14(19)17(13)10(2)3/h5-7,9-10H,4,8H2,1-3H3,(H,16,19).
What are the key properties of 4-propan-2-yl-3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-propan-2-yl-3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 277.39 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).