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

C12H22N4OS — CID 139668643

IUPACN-ethyl-N-methyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCCc1nc(SCC(=O)N(C)CC)n[nH]1
InChIInChI=1S/C12H22N4OS/c1-4-6-7-8-10-13-12(15-14-10)18-9-11(17)16(3)5-2/h4-9H2,1-3H3,(H,13,14,15)
InChIKeyHFCVUGVWIBDZJQ-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.11
Rot. Bonds8

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

N-ethyl-N-methyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 139668643) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is N-ethyl-N-methyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-methyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID139668643
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC NameN-ethyl-N-methyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCCc1nc(SCC(=O)N(C)CC)n[nH]1
InChIInChI=1S/C12H22N4OS/c1-4-6-7-8-10-13-12(15-14-10)18-9-11(17)16(3)5-2/h4-9H2,1-3H3,(H,13,14,15)
InChIKeyHFCVUGVWIBDZJQ-UHFFFAOYSA-N
XLogP2.11
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Cyclohexyl-2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1451347
2-[(5-butyl-4-methyl-4H-1,2,4-triazol-3-yl)thio]-N-cyclohexylacetamide
CID 2988768
2-[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylpropanamide
CID 16289595
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 2601930
N-cyclohexyl-2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6464282
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide
CID 7845286
1-{[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidine-4-carboxamide
CID 645940
N-Cyclopentyl-2-(5-cyclopentyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 649215
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 2603957
N-cyclohexyl-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2208553
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 24685598
N,N-diethyl-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451232

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-ethyl-N-methyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 139668643) is N-ethyl-N-methyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-ethyl-N-methyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-ethyl-N-methyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCCCc1nc(SCC(=O)N(C)CC)n[nH]1.
What is the InChIKey of N-ethyl-N-methyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HFCVUGVWIBDZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-4-6-7-8-10-13-12(15-14-10)18-9-11(17)16(3)5-2/h4-9H2,1-3H3,(H,13,14,15).
What are the key properties of N-ethyl-N-methyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-ethyl-N-methyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 270.40 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 139668643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).