N-carbamoyl-3-[[5-(4-chlorophenyl)-4-octyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H28ClN5O2S — CID 24587298

IUPACN-carbamoyl-3-[[5-(4-chlorophenyl)-4-octyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCCCCCCCn1c(SCCC(=O)NC(N)=O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H28ClN5O2S/c1-2-3-4-5-6-7-13-26-18(15-8-10-16(21)11-9-15)24-25-20(26)29-14-12-17(27)23-19(22)28/h8-11H,2-7,12-14H2,1H3,(H3,22,23,27,28)
InChIKeyBJRUSVQQLCOBKC-UHFFFAOYSA-N
MW438.00 g/mol
LogP4.64
Rot. Bonds12

About N-carbamoyl-3-[[5-(4-chlorophenyl)-4-octyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-carbamoyl-3-[[5-(4-chlorophenyl)-4-octyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 24587298) has the molecular formula C20H28ClN5O2S and a molecular weight of 438.00 g/mol. Its IUPAC name is N-carbamoyl-3-[[5-(4-chlorophenyl)-4-octyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-carbamoyl-3-[[5-(4-chlorophenyl)-4-octyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID24587298
Molecular FormulaC20H28ClN5O2S
Molecular Weight438.00 g/mol
Exact Mass437.17
IUPAC NameN-carbamoyl-3-[[5-(4-chlorophenyl)-4-octyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCCCCCCCn1c(SCCC(=O)NC(N)=O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H28ClN5O2S/c1-2-3-4-5-6-7-13-26-18(15-8-10-16(21)11-9-15)24-25-20(26)29-14-12-17(27)23-19(22)28/h8-11H,2-7,12-14H2,1H3,(H3,22,23,27,28)
InChIKeyBJRUSVQQLCOBKC-UHFFFAOYSA-N
XLogP4.64
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.00
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 4676175
2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 24570262
2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-ethylpiperidin-4-yl)acetamide
CID 17481924
ethyl 1-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 55318266
3-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 35358743
2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 3959206
2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide
CID 55498320
ethyl 2-[[5-(4-chlorophenyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 818299
(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2459970
(2R)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7276977
3-(4-chlorophenyl)-5-pentylsulfanyl-1,2,4-triazol-4-amine
CID 19194729
N-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16659232

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-3-[[5-(4-chlorophenyl)-4-octyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-carbamoyl-3-[[5-(4-chlorophenyl)-4-octyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 24587298) is N-carbamoyl-3-[[5-(4-chlorophenyl)-4-octyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-carbamoyl-3-[[5-(4-chlorophenyl)-4-octyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-carbamoyl-3-[[5-(4-chlorophenyl)-4-octyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCCCCCCCn1c(SCCC(=O)NC(N)=O)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of N-carbamoyl-3-[[5-(4-chlorophenyl)-4-octyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is BJRUSVQQLCOBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O2S/c1-2-3-4-5-6-7-13-26-18(15-8-10-16(21)11-9-15)24-25-20(26)29-14-12-17(27)23-19(22)28/h8-11H,2-7,12-14H2,1H3,(H3,22,23,27,28).
What are the key properties of N-carbamoyl-3-[[5-(4-chlorophenyl)-4-octyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-carbamoyl-3-[[5-(4-chlorophenyl)-4-octyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 438.00 g/mol, XLogP of 4.64, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-3-[[5-(4-chlorophenyl)-4-octyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 24587298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).