3-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione

C16H20ClN3OS — CID 2383099

IUPAC3-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(Cl)ccc1OCc1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C16H20ClN3OS/c1-11-9-12(17)7-8-14(11)21-10-15-18-19-16(22)20(15)13-5-3-2-4-6-13/h7-9,13H,2-6,10H2,1H3,(H,19,22)
InChIKeyLVMPLXRDTPIULA-UHFFFAOYSA-N
MW337.88 g/mol
LogP4.99
Rot. Bonds4

About 3-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione

3-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione (PubChem CID 2383099) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is 3-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
PubChem CID2383099
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name3-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(Cl)ccc1OCc1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C16H20ClN3OS/c1-11-9-12(17)7-8-14(11)21-10-15-18-19-16(22)20(15)13-5-3-2-4-6-13/h7-9,13H,2-6,10H2,1H3,(H,19,22)
InChIKeyLVMPLXRDTPIULA-UHFFFAOYSA-N
XLogP4.99
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 54.99
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-cyclohexyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 668741
5-(4-chlorophenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
CID 764372
4-benzyl-5-[(3-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 845209
4-benzyl-5-(5-chloro-2-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 899156
4-benzyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 802658
5-(5-chloro-2-methoxyphenyl)-4-cyclohexyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 920318
4-butyl-5-(5-chloro-2-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2210728
3-[(4-ethylphenoxy)methyl]-4-(6-methylheptan-2-yl)-1H-1,2,4-triazole-5-thione
CID 3685837
4-Cyclohexyl-5-p-tolyloxymethyl-4H-[1,2,4]triazole-3-thiol
CID 769951
4-benzyl-5-(4-chlorophenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 863272
5-[1-(4-chlorophenoxy)ethyl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2818267
4-allyl-5-[(4-chloro-2-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 916373

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione (CID 2383099) is 3-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione is Cc1cc(Cl)ccc1OCc1n[nH]c(=S)n1C1CCCCC1.
What is the InChIKey of 3-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LVMPLXRDTPIULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-11-9-12(17)7-8-14(11)21-10-15-18-19-16(22)20(15)13-5-3-2-4-6-13/h7-9,13H,2-6,10H2,1H3,(H,19,22).
What are the key properties of 3-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
3-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione has a molecular weight of 337.88 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-methylphenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2383099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).