2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide

C16H19N5O3S — CID 24602409

IUPAC2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide
SMILESCN(C(=O)CSc1n[nH]c(C2CCCC2)n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N5O3S/c1-20(12-6-8-13(9-7-12)21(23)24)14(22)10-25-16-17-15(18-19-16)11-4-2-3-5-11/h6-9,11H,2-5,10H2,1H3,(H,17,18,19)
InChIKeyUJCWSZZZWGPFBG-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.13
Rot. Bonds6

About 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide

2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide (PubChem CID 24602409) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide
PubChem CID24602409
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide
SMILESCN(C(=O)CSc1n[nH]c(C2CCCC2)n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N5O3S/c1-20(12-6-8-13(9-7-12)21(23)24)14(22)10-25-16-17-15(18-19-16)11-4-2-3-5-11/h6-9,11H,2-5,10H2,1H3,(H,17,18,19)
InChIKeyUJCWSZZZWGPFBG-UHFFFAOYSA-N
XLogP3.13
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide (CID 24602409) is 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide is CN(C(=O)CSc1n[nH]c(C2CCCC2)n1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide?
The InChIKey is UJCWSZZZWGPFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-20(12-6-8-13(9-7-12)21(23)24)14(22)10-25-16-17-15(18-19-16)11-4-2-3-5-11/h6-9,11H,2-5,10H2,1H3,(H,17,18,19).
What are the key properties of 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide?
2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide has a molecular weight of 361.43 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 24602409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).