N-[(4-cyclohexyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide

C18H24N4O2S — CID 4048413

IUPACN-[(4-cyclohexyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SC)n2C2CCCCC2)cc1
InChIInChI=1S/C18H24N4O2S/c1-24-15-10-8-13(9-11-15)17(23)19-12-16-20-21-18(25-2)22(16)14-6-4-3-5-7-14/h8-11,14H,3-7,12H2,1-2H3,(H,19,23)
InChIKeyGPFXPPWAYYUORP-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.44
Rot. Bonds6

About N-[(4-cyclohexyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide

N-[(4-cyclohexyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide (PubChem CID 4048413) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is N-[(4-cyclohexyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(4-cyclohexyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
PubChem CID4048413
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC NameN-[(4-cyclohexyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SC)n2C2CCCCC2)cc1
InChIInChI=1S/C18H24N4O2S/c1-24-15-10-8-13(9-11-15)17(23)19-12-16-20-21-18(25-2)22(16)14-6-4-3-5-7-14/h8-11,14H,3-7,12H2,1-2H3,(H,19,23)
InChIKeyGPFXPPWAYYUORP-UHFFFAOYSA-N
XLogP3.44
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclohexyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide?
The IUPAC name of N-[(4-cyclohexyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide (CID 4048413) is N-[(4-cyclohexyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(4-cyclohexyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide?
The canonical SMILES for N-[(4-cyclohexyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2nnc(SC)n2C2CCCCC2)cc1.
What is the InChIKey of N-[(4-cyclohexyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide?
The InChIKey is GPFXPPWAYYUORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-24-15-10-8-13(9-11-15)17(23)19-12-16-20-21-18(25-2)22(16)14-6-4-3-5-7-14/h8-11,14H,3-7,12H2,1-2H3,(H,19,23).
What are the key properties of N-[(4-cyclohexyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide?
N-[(4-cyclohexyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide has a molecular weight of 360.48 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclohexyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide is sourced from PubChem (CID 4048413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).