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

C18H26N4O2S — CID 656035

IUPACN-tert-butyl-2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccccc1
InChIInChI=1S/C18H26N4O2S/c1-18(2,3)19-15(23)13-25-17-21-20-16(14-9-6-5-7-10-14)22(17)11-8-12-24-4/h5-7,9-10H,8,11-13H2,1-4H3,(H,19,23)
InChIKeyJYZBGMINXOSMGH-UHFFFAOYSA-N
MW362.50 g/mol
LogP2.99
Rot. Bonds8

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

N-tert-butyl-2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 656035) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is N-tert-butyl-2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID656035
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC NameN-tert-butyl-2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccccc1
InChIInChI=1S/C18H26N4O2S/c1-18(2,3)19-15(23)13-25-17-21-20-16(14-9-6-5-7-10-14)22(17)11-8-12-24-4/h5-7,9-10H,8,11-13H2,1-4H3,(H,19,23)
InChIKeyJYZBGMINXOSMGH-UHFFFAOYSA-N
XLogP2.99
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-Cyclopentyl-2-(4-methyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861737
2-{[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1264577
Propan-2-yl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 4270681
2-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1021236
N-methyl-2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 1154379
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2469975
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2570546
methyl {[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetate
CID 3555245
N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4788414
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4881079
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5198713
2-{[4-ethyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 6469698

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 656035) is N-tert-butyl-2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccccc1.
What is the InChIKey of N-tert-butyl-2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JYZBGMINXOSMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-18(2,3)19-15(23)13-25-17-21-20-16(14-9-6-5-7-10-14)22(17)11-8-12-24-4/h5-7,9-10H,8,11-13H2,1-4H3,(H,19,23).
What are the key properties of N-tert-butyl-2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 362.50 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[4-(3-methoxypropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 656035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).