N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide

C22H32N4O2S — CID 42172160

IUPACN-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
SMILESCOc1ccc(-n2c(CCNC(=O)C(C)C)nnc2SCC2CCCCC2)cc1
InChIInChI=1S/C22H32N4O2S/c1-16(2)21(27)23-14-13-20-24-25-22(29-15-17-7-5-4-6-8-17)26(20)18-9-11-19(28-3)12-10-18/h9-12,16-17H,4-8,13-15H2,1-3H3,(H,23,27)
InChIKeyMEDARWPZXBIKHK-UHFFFAOYSA-N
MW416.59 g/mol
LogP4.26
Rot. Bonds9

About N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide

N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide (PubChem CID 42172160) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
PubChem CID42172160
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC NameN-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
SMILESCOc1ccc(-n2c(CCNC(=O)C(C)C)nnc2SCC2CCCCC2)cc1
InChIInChI=1S/C22H32N4O2S/c1-16(2)21(27)23-14-13-20-24-25-22(29-15-17-7-5-4-6-8-17)26(20)18-9-11-19(28-3)12-10-18/h9-12,16-17H,4-8,13-15H2,1-3H3,(H,23,27)
InChIKeyMEDARWPZXBIKHK-UHFFFAOYSA-N
XLogP4.26
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyloxane-4-carboxamide
CID 45205274
N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 42430885
2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
CID 126440490
N-[[5-ethylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3673164
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 55422219
N-[[5-(cyclohexylmethylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 26357403
N-[2-[4-(4-methoxyphenyl)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 3456791
N-[2-[5-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 35518548
cyclohexyl 2-[[5-[(4-chloroanilino)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3142773
1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol
CID 121496479
4-methoxy-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42168003
(5S)-5-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one
CID 126438447

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide (CID 42172160) is N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide is COc1ccc(-n2c(CCNC(=O)C(C)C)nnc2SCC2CCCCC2)cc1.
What is the InChIKey of N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide?
The InChIKey is MEDARWPZXBIKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-16(2)21(27)23-14-13-20-24-25-22(29-15-17-7-5-4-6-8-17)26(20)18-9-11-19(28-3)12-10-18/h9-12,16-17H,4-8,13-15H2,1-3H3,(H,23,27).
What are the key properties of N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide?
N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide has a molecular weight of 416.59 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 42172160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).