3-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-4-ethyl-1H-1,2,4-triazole-5-thione

C14H18ClN3OS — CID 4511235

IUPAC3-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C(C)(C)Oc2ccc(Cl)c(C)c2)n[nH]c1=S
InChIInChI=1S/C14H18ClN3OS/c1-5-18-12(16-17-13(18)20)14(3,4)19-10-6-7-11(15)9(2)8-10/h6-8H,5H2,1-4H3,(H,17,20)
InChIKeyWBNDQPZURAKUCH-UHFFFAOYSA-N
MW311.84 g/mol
LogP4.24
Rot. Bonds4

About 3-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-4-ethyl-1H-1,2,4-triazole-5-thione

3-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 4511235) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 3-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID4511235
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name3-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C(C)(C)Oc2ccc(Cl)c(C)c2)n[nH]c1=S
InChIInChI=1S/C14H18ClN3OS/c1-5-18-12(16-17-13(18)20)14(3,4)19-10-6-7-11(15)9(2)8-10/h6-8H,5H2,1-4H3,(H,17,20)
InChIKeyWBNDQPZURAKUCH-UHFFFAOYSA-N
XLogP4.24
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 54.24
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-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 799429
4-[(4-chloro-3-methylphenoxy)methyl]-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]benzohydrazide
CID 24537808
2-(4-chloro-3-methylphenoxy)-2-methylpropanethioamide
CID 82085322
3-chloro-4-[4-ethyl-5-[2-(4-fluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline
CID 70247320
4-[4-(4-chloro-3-methylphenoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 157430703
4-ethyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 842950
3-[3-(4-chlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 53263340
3-[(2,4-dimethylanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 865608
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
4-ethyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole-5-thione
CID 115389679
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3170229
1-chloro-2-methyl-4-(1,1,2,2-tetrafluoroethoxy)benzene
CID 86066300

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 4511235) is 3-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(C(C)(C)Oc2ccc(Cl)c(C)c2)n[nH]c1=S.
What is the InChIKey of 3-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is WBNDQPZURAKUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-5-18-12(16-17-13(18)20)14(3,4)19-10-6-7-11(15)9(2)8-10/h6-8H,5H2,1-4H3,(H,17,20).
What are the key properties of 3-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 311.84 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-3-methylphenoxy)propan-2-yl]-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4511235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).