1-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol

C18H25N3O2S — CID 111476242

IUPAC1-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol
SMILESCOc1ccccc1-c1nnc(SCC2(O)CCC(C)CC2)n1C
InChIInChI=1S/C18H25N3O2S/c1-13-8-10-18(22,11-9-13)12-24-17-20-19-16(21(17)2)14-6-4-5-7-15(14)23-3/h4-7,13,22H,8-12H2,1-3H3
InChIKeyGEZYZHJVRVPZKR-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.52
Rot. Bonds5

About 1-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol

1-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol (PubChem CID 111476242) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol
PubChem CID111476242
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name1-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol
SMILESCOc1ccccc1-c1nnc(SCC2(O)CCC(C)CC2)n1C
InChIInChI=1S/C18H25N3O2S/c1-13-8-10-18(22,11-9-13)12-24-17-20-19-16(21(17)2)14-6-4-5-7-15(14)23-3/h4-7,13,22H,8-12H2,1-3H3
InChIKeyGEZYZHJVRVPZKR-UHFFFAOYSA-N
XLogP3.52
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol with MolForge

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Related Compounds

1-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol
CID 111476274
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7897399
4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
CID 110931380
4-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]cyclohexan-1-ol
CID 111476221
1-(2-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18078961
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 7515663
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 39921658
1-(4-benzylpiperidin-1-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112782379
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7875467
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782384
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 7897372
N-[(2-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9341206

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol?
The IUPAC name of 1-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol (CID 111476242) is 1-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 1-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol is COc1ccccc1-c1nnc(SCC2(O)CCC(C)CC2)n1C.
What is the InChIKey of 1-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol?
The InChIKey is GEZYZHJVRVPZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-13-8-10-18(22,11-9-13)12-24-17-20-19-16(21(17)2)14-6-4-5-7-15(14)23-3/h4-7,13,22H,8-12H2,1-3H3.
What are the key properties of 1-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol?
1-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol has a molecular weight of 347.48 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 111476242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).