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

C19H26ClN5O3S — CID 16500854

IUPACN-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1c(SCC(=O)NC(=O)NC(C)(C)C)nnc1-c1ccccc1Cl
InChIInChI=1S/C19H26ClN5O3S/c1-19(2,3)22-17(27)21-15(26)12-29-18-24-23-16(25(18)10-7-11-28-4)13-8-5-6-9-14(13)20/h5-6,8-9H,7,10-12H2,1-4H3,(H2,21,22,26,27)
InChIKeyNTGAANYFNHDVKD-UHFFFAOYSA-N
MW439.97 g/mol
LogP3.35
Rot. Bonds8

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

N-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16500854) has the molecular formula C19H26ClN5O3S and a molecular weight of 439.97 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16500854
Molecular FormulaC19H26ClN5O3S
Molecular Weight439.97 g/mol
Exact Mass439.14
IUPAC NameN-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1c(SCC(=O)NC(=O)NC(C)(C)C)nnc1-c1ccccc1Cl
InChIInChI=1S/C19H26ClN5O3S/c1-19(2,3)22-17(27)21-15(26)12-29-18-24-23-16(25(18)10-7-11-28-4)13-8-5-6-9-14(13)20/h5-6,8-9H,7,10-12H2,1-4H3,(H2,21,22,26,27)
InChIKeyNTGAANYFNHDVKD-UHFFFAOYSA-N
XLogP3.35
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500867
N-(1-adamantyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500896
1-(azepan-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112774508
2-[[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 16500863
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide
CID 41224732
2-[[5-(2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391863
N-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500683
2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 16500858
N-[4-[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide
CID 24576925
N-[4-[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide
CID 24576927
2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide
CID 24566771
2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 24576919

Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16500854) is N-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCCn1c(SCC(=O)NC(=O)NC(C)(C)C)nnc1-c1ccccc1Cl.
What is the InChIKey of N-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NTGAANYFNHDVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O3S/c1-19(2,3)22-17(27)21-15(26)12-29-18-24-23-16(25(18)10-7-11-28-4)13-8-5-6-9-14(13)20/h5-6,8-9H,7,10-12H2,1-4H3,(H2,21,22,26,27).
What are the key properties of N-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 439.97 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16500854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).