2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide

C17H23ClN4O2S — CID 17455384

IUPAC2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
SMILESCC(C)OCCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C17H23ClN4O2S/c1-12(2)24-10-4-9-19-15(23)11-25-17-21-20-16(22(17)3)13-5-7-14(18)8-6-13/h5-8,12H,4,9-11H2,1-3H3,(H,19,23)
InChIKeyLDLOTNXJRIIGIU-UHFFFAOYSA-N
MW382.92 g/mol
LogP3.16
Rot. Bonds9

About 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide (PubChem CID 17455384) has the molecular formula C17H23ClN4O2S and a molecular weight of 382.92 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
PubChem CID17455384
Molecular FormulaC17H23ClN4O2S
Molecular Weight382.92 g/mol
Exact Mass382.12
IUPAC Name2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
SMILESCC(C)OCCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C17H23ClN4O2S/c1-12(2)24-10-4-9-19-15(23)11-25-17-21-20-16(22(17)3)13-5-7-14(18)8-6-13/h5-8,12H,4,9-11H2,1-3H3,(H,19,23)
InChIKeyLDLOTNXJRIIGIU-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
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-(4-chlorophenyl)ethyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112778219
4-chloro-N'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 4261050
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 51306507
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 7169591
N-(4-acetylphenyl)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995837
4-chloro-N-[3-oxo-3-(3-propan-2-yloxypropylamino)propyl]benzamide
CID 30877404
N-[4-[5-[2-(butylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-2-chlorobenzamide
CID 2293505
N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9343145
2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-(3-propan-2-yloxypropyl)acetamide
CID 24670123
2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2600055
propan-2-yl 3-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126336848
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 3916653

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide (CID 17455384) is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide is CC(C)OCCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide?
The InChIKey is LDLOTNXJRIIGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O2S/c1-12(2)24-10-4-9-19-15(23)11-25-17-21-20-16(22(17)3)13-5-7-14(18)8-6-13/h5-8,12H,4,9-11H2,1-3H3,(H,19,23).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide?
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide has a molecular weight of 382.92 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide is sourced from PubChem (CID 17455384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).