N-tert-butyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H26N4O2S — CID 2490819

IUPACN-tert-butyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NC(C)(C)C)n2C(C)C)cc1
InChIInChI=1S/C18H26N4O2S/c1-12(2)22-16(13-7-9-14(24-6)10-8-13)20-21-17(22)25-11-15(23)19-18(3,4)5/h7-10,12H,11H2,1-6H3,(H,19,23)
InChIKeyLCPBMNKJKWCWCG-UHFFFAOYSA-N
MW362.50 g/mol
LogP3.54
Rot. Bonds6

About N-tert-butyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-tert-butyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2490819) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is N-tert-butyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2490819
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC NameN-tert-butyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NC(C)(C)C)n2C(C)C)cc1
InChIInChI=1S/C18H26N4O2S/c1-12(2)22-16(13-7-9-14(24-6)10-8-13)20-21-17(22)25-11-15(23)19-18(3,4)5/h7-10,12H,11H2,1-6H3,(H,19,23)
InChIKeyLCPBMNKJKWCWCG-UHFFFAOYSA-N
XLogP3.54
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-tert-butyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3468406
tert-butyl 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7277975
N-cycloheptyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7278102
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 41100949
N-(4-ethylphenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7191989
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2599271
3-(4-methoxyphenyl)-5-(2-methylpropylsulfanyl)-4-propan-2-yl-1,2,4-triazole
CID 2444720
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2599448
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41134247
1-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17440217
3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 16577355
N-(furan-2-ylmethylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2599307

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2490819) is N-tert-butyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)NC(C)(C)C)n2C(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LCPBMNKJKWCWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-12(2)22-16(13-7-9-14(24-6)10-8-13)20-21-17(22)25-11-15(23)19-18(3,4)5/h7-10,12H,11H2,1-6H3,(H,19,23).
What are the key properties of N-tert-butyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 362.50 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2490819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).