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

C16H21N3OS — CID 668741

IUPAC4-cyclohexyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(OCc2n[nH]c(=S)n2C2CCCCC2)c1
InChIInChI=1S/C16H21N3OS/c1-12-6-5-9-14(10-12)20-11-15-17-18-16(21)19(15)13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,18,21)
InChIKeyGKTJCTAQGYUVBZ-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.33
Rot. Bonds4

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

4-cyclohexyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 668741) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-cyclohexyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID668741
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name4-cyclohexyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(OCc2n[nH]c(=S)n2C2CCCCC2)c1
InChIInChI=1S/C16H21N3OS/c1-12-6-5-9-14(10-12)20-11-15-17-18-16(21)19(15)13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,18,21)
InChIKeyGKTJCTAQGYUVBZ-UHFFFAOYSA-N
XLogP4.33
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.33
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-benzyl-3-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 864180
4-benzyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 702854
5-[(4-Methylphenoxy)methyl]-4-benzyl-1,2,4-triazole-3-thiol
CID 769945
4-benzyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 802658
4-Benzyl-5-(4-ethyl-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol
CID 863273
4-Benzyl-5-((naphthalen-1-yloxy)methyl)-4H-1,2,4-triazole-3-thiol
CID 936232
4-cyclohexyl-3-(phenoxymethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
CID 879174
5-(4-chloro-2-methylphenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
CID 2383099
3-[(4-ethylphenoxy)methyl]-4-(6-methylheptan-2-yl)-1H-1,2,4-triazole-5-thione
CID 3685837
5-[(3-Methylphenoxy)methyl]-4-benzyl-1,2,4-triazole-3-thiol
CID 854799
4-(3-methylbutyl)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 3298745
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6860266

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 668741) is 4-cyclohexyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is Cc1cccc(OCc2n[nH]c(=S)n2C2CCCCC2)c1.
What is the InChIKey of 4-cyclohexyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is GKTJCTAQGYUVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-12-6-5-9-14(10-12)20-11-15-17-18-16(21)19(15)13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,18,21).
What are the key properties of 4-cyclohexyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 303.43 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 668741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).