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

C18H22ClN5O2S — CID 8887901

IUPACN-(butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NC(=O)NCCCC)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClN5O2S/c1-3-5-10-20-17(26)21-15(25)12-27-18-23-22-16(24(18)11-4-2)13-6-8-14(19)9-7-13/h4,6-9H,2-3,5,10-12H2,1H3,(H2,20,21,25,26)
InChIKeyXRYPHTHUTGFAPE-UHFFFAOYSA-N
MW407.93 g/mol
LogP3.50
Rot. Bonds9

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

N-(butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 8887901) has the molecular formula C18H22ClN5O2S and a molecular weight of 407.93 g/mol. Its IUPAC name is N-(butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID8887901
Molecular FormulaC18H22ClN5O2S
Molecular Weight407.93 g/mol
Exact Mass407.12
IUPAC NameN-(butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NC(=O)NCCCC)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClN5O2S/c1-3-5-10-20-17(26)21-15(25)12-27-18-23-22-16(24(18)11-4-2)13-6-8-14(19)9-7-13/h4,6-9H,2-3,5,10-12H2,1H3,(H2,20,21,25,26)
InChIKeyXRYPHTHUTGFAPE-UHFFFAOYSA-N
XLogP3.50
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.93
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 7869592
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
CID 41422477
2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 4676175
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2047451
1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 2048716
2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 2575241
N-(ethylcarbamoyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2519334
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 9340645
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 19729538
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2206741
N-(methylcarbamoyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2816417
N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301391

Frequently Asked Questions

What is the IUPAC name of N-(butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 8887901) is N-(butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)NC(=O)NCCCC)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of N-(butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XRYPHTHUTGFAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2S/c1-3-5-10-20-17(26)21-15(25)12-27-18-23-22-16(24(18)11-4-2)13-6-8-14(19)9-7-13/h4,6-9H,2-3,5,10-12H2,1H3,(H2,20,21,25,26).
What are the key properties of N-(butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 407.93 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 8887901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).