N-butyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H23N5OS — CID 40633093

IUPACN-butyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nnc(-c2ccncc2)n1CCC
InChIInChI=1S/C16H23N5OS/c1-3-5-8-18-14(22)12-23-16-20-19-15(21(16)11-4-2)13-6-9-17-10-7-13/h6-7,9-10H,3-5,8,11-12H2,1-2H3,(H,18,22)
InChIKeyAIFUYURETMGLHK-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.76
Rot. Bonds9

About N-butyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-butyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 40633093) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is N-butyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID40633093
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC NameN-butyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nnc(-c2ccncc2)n1CCC
InChIInChI=1S/C16H23N5OS/c1-3-5-8-18-14(22)12-23-16-20-19-15(21(16)11-4-2)13-6-9-17-10-7-13/h6-7,9-10H,3-5,8,11-12H2,1-2H3,(H,18,22)
InChIKeyAIFUYURETMGLHK-UHFFFAOYSA-N
XLogP2.76
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.76
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-butyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2453891
N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7681843
N-(4-acetamidophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7363081
N-tert-butyl-2-[(4-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3181197
N-(4-methylphenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1081416
N-[(2-chlorophenyl)methyl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7363071
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7681829
N-(3-acetamidophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7363010
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 18077426
4-[5-(2-chloroprop-2-enylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 78790554
2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 2571032
N-[1-(furan-2-yl)ethyl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 43033023

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-butyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 40633093) is N-butyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-butyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-butyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCCNC(=O)CSc1nnc(-c2ccncc2)n1CCC.
What is the InChIKey of N-butyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is AIFUYURETMGLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-3-5-8-18-14(22)12-23-16-20-19-15(21(16)11-4-2)13-6-9-17-10-7-13/h6-7,9-10H,3-5,8,11-12H2,1-2H3,(H,18,22).
What are the key properties of N-butyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-butyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 333.46 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 40633093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).