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

C13H18N8O3S — CID 3991878

IUPACN-cyclopentyl-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(Cn2cnc([N+](=O)[O-])n2)nnc1SCC(=O)NC1CCCC1
InChIInChI=1S/C13H18N8O3S/c1-19-10(6-20-8-14-12(18-20)21(23)24)16-17-13(19)25-7-11(22)15-9-4-2-3-5-9/h8-9H,2-7H2,1H3,(H,15,22)
InChIKeyVCCMPFNBNCCGEJ-UHFFFAOYSA-N
MW366.41 g/mol
LogP0.51
Rot. Bonds7

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

N-cyclopentyl-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3991878) has the molecular formula C13H18N8O3S and a molecular weight of 366.41 g/mol. Its IUPAC name is N-cyclopentyl-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3991878
Molecular FormulaC13H18N8O3S
Molecular Weight366.41 g/mol
Exact Mass366.12
IUPAC NameN-cyclopentyl-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(Cn2cnc([N+](=O)[O-])n2)nnc1SCC(=O)NC1CCCC1
InChIInChI=1S/C13H18N8O3S/c1-19-10(6-20-8-14-12(18-20)21(23)24)16-17-13(19)25-7-11(22)15-9-4-2-3-5-9/h8-9H,2-7H2,1H3,(H,15,22)
InChIKeyVCCMPFNBNCCGEJ-UHFFFAOYSA-N
XLogP0.51
TPSA133.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Related Compounds

2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 55206580
2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 2988768
N-cycloheptyl-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733214
N-cyclopentyl-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154902
N-cyclopentyl-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6466056
N-cyclopentyl-2-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6469328
N-cyclohexyl-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 652146
N-cyclopentyl-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43811615
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 654951
N-cycloheptyl-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17268325
N-[(1R,2S)-2-methylcyclohexyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 94170939
N-cyclohexyl-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17380733

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopentyl-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3991878) is N-cyclopentyl-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopentyl-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(Cn2cnc([N+](=O)[O-])n2)nnc1SCC(=O)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VCCMPFNBNCCGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N8O3S/c1-19-10(6-20-8-14-12(18-20)21(23)24)16-17-13(19)25-7-11(22)15-9-4-2-3-5-9/h8-9H,2-7H2,1H3,(H,15,22).
What are the key properties of N-cyclopentyl-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclopentyl-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 366.41 g/mol, XLogP of 0.51, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3991878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).