3-cyclopropyl-4-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione

C14H17N3OS — CID 106259944

IUPAC3-cyclopropyl-4-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1CCn1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C14H17N3OS/c1-18-12-5-3-2-4-10(12)8-9-17-13(11-6-7-11)15-16-14(17)19/h2-5,11H,6-9H2,1H3,(H,16,19)
InChIKeyWPMOXYUUAYRTQG-UHFFFAOYSA-N
MW275.38 g/mol
LogP3.07
Rot. Bonds5

About 3-cyclopropyl-4-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione

3-cyclopropyl-4-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 106259944) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 3-cyclopropyl-4-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID106259944
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name3-cyclopropyl-4-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1CCn1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C14H17N3OS/c1-18-12-5-3-2-4-10(12)8-9-17-13(11-6-7-11)15-16-14(17)19/h2-5,11H,6-9H2,1H3,(H,16,19)
InChIKeyWPMOXYUUAYRTQG-UHFFFAOYSA-N
XLogP3.07
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.07
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-(2-aminoethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione;hydrochloride
CID 54594434
1-[2-(2-methoxyphenyl)ethyl]-2,5-dimethylpyrrole
CID 113219800
3-(2,3-dihydro-1H-inden-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 106893144
3-(4-tert-butylcyclohexyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391119
3-cyclopropyl-4-[2-(1,3-thiazol-4-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 63830099
3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389911
4-[(4-fluorophenyl)methyl]-3-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890579
4-[2-[cyclopentyl(methyl)amino]ethyl]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 63318050
3-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17271636
3-cyclopropyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
CID 63227090
4-(2-cyclohexylethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 54932854
3-(4-tert-butylcyclohexyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389781

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (CID 106259944) is 3-cyclopropyl-4-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is COc1ccccc1CCn1c(C2CC2)n[nH]c1=S.
What is the InChIKey of 3-cyclopropyl-4-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is WPMOXYUUAYRTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-18-12-5-3-2-4-10(12)8-9-17-13(11-6-7-11)15-16-14(17)19/h2-5,11H,6-9H2,1H3,(H,16,19).
What are the key properties of 3-cyclopropyl-4-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 275.38 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 106259944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).