N-(2-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide

C17H23ClN4O2S — CID 78865907

IUPACN-(2-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
SMILESCOCCCn1cnnc1SC(C(=O)Nc1ccccc1Cl)C(C)C
InChIInChI=1S/C17H23ClN4O2S/c1-12(2)15(16(23)20-14-8-5-4-7-13(14)18)25-17-21-19-11-22(17)9-6-10-24-3/h4-5,7-8,11-12,15H,6,9-10H2,1-3H3,(H,20,23)
InChIKeyWDFNYKMXCYOWOL-UHFFFAOYSA-N
MW382.92 g/mol
LogP3.72
Rot. Bonds9

About N-(2-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide

N-(2-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide (PubChem CID 78865907) has the molecular formula C17H23ClN4O2S and a molecular weight of 382.92 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
PubChem CID78865907
Molecular FormulaC17H23ClN4O2S
Molecular Weight382.92 g/mol
Exact Mass382.12
IUPAC NameN-(2-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
SMILESCOCCCn1cnnc1SC(C(=O)Nc1ccccc1Cl)C(C)C
InChIInChI=1S/C17H23ClN4O2S/c1-12(2)15(16(23)20-14-8-5-4-7-13(14)18)25-17-21-19-11-22(17)9-6-10-24-3/h4-5,7-8,11-12,15H,6,9-10H2,1-3H3,(H,20,23)
InChIKeyWDFNYKMXCYOWOL-UHFFFAOYSA-N
XLogP3.72
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.92
LogP ≤ 53.72
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-(2,3-dichlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78759447
1-(3-chloro-2-fluorophenyl)-3-[1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 72899413
(2R)-2-(2-chlorophenyl)-2-hydroxy-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]acetamide
CID 125154769
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78828271
N-ethyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 78759546
N-(1-benzylpyrrolidin-3-yl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78841159
N-cyclohexyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78759545
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 78819723
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 2649911
1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78759597
N-(2-bromo-4-methylphenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235611
5-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 86921460

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide?
The IUPAC name of N-(2-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide (CID 78865907) is N-(2-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide is COCCCn1cnnc1SC(C(=O)Nc1ccccc1Cl)C(C)C.
What is the InChIKey of N-(2-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide?
The InChIKey is WDFNYKMXCYOWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O2S/c1-12(2)15(16(23)20-14-8-5-4-7-13(14)18)25-17-21-19-11-22(17)9-6-10-24-3/h4-5,7-8,11-12,15H,6,9-10H2,1-3H3,(H,20,23).
What are the key properties of N-(2-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide?
N-(2-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide has a molecular weight of 382.92 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide is sourced from PubChem (CID 78865907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).