N-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C9H16N4OS — CID 7784986

IUPACN-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCCC(CC)NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C9H16N4OS/c1-3-7(4-2)12-8(14)5-15-9-10-6-11-13-9/h6-7H,3-5H2,1-2H3,(H,12,14)(H,10,11,13)
InChIKeyOZIXVZOTBDBWNT-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.20
Rot. Bonds6

About N-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 7784986) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is N-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID7784986
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC NameN-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCCC(CC)NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C9H16N4OS/c1-3-7(4-2)12-8(14)5-15-9-10-6-11-13-9/h6-7H,3-5H2,1-2H3,(H,12,14)(H,10,11,13)
InChIKeyOZIXVZOTBDBWNT-UHFFFAOYSA-N
XLogP1.20
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 575336
N-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 18082072
N-[(1S)-1-thiophen-2-ylethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 40701155
N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 94195078
N-(2-methylpropylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7785056
1-(1H-1,2,4-triazol-5-ylsulfanyl)pentane-2,4-dione
CID 22414245
N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 95337061
N-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 712238
ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
CID 799674
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7604693
N-[4-(diethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 974993
3-(4-propan-2-yloxyphenyl)-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]propanoate
CID 4616033

Frequently Asked Questions

What is the IUPAC name of N-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 7784986) is N-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is CCC(CC)NC(=O)CSc1ncn[nH]1.
What is the InChIKey of N-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is OZIXVZOTBDBWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-3-7(4-2)12-8(14)5-15-9-10-6-11-13-9/h6-7H,3-5H2,1-2H3,(H,12,14)(H,10,11,13).
What are the key properties of N-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 228.32 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 7784986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).