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

C12H22N6O2S — CID 63313784

IUPACN-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCn1c(CN)nnc1SCC(=O)NCCNC(C)=O
InChIInChI=1S/C12H22N6O2S/c1-3-6-18-10(7-13)16-17-12(18)21-8-11(20)15-5-4-14-9(2)19/h3-8,13H2,1-2H3,(H,14,19)(H,15,20)
InChIKeyJHYXMBYIWJAWQY-UHFFFAOYSA-N
MW314.42 g/mol
LogP-0.51
Rot. Bonds9

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

N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 63313784) has the molecular formula C12H22N6O2S and a molecular weight of 314.42 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID63313784
Molecular FormulaC12H22N6O2S
Molecular Weight314.42 g/mol
Exact Mass314.15
IUPAC NameN-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCn1c(CN)nnc1SCC(=O)NCCNC(C)=O
InChIInChI=1S/C12H22N6O2S/c1-3-6-18-10(7-13)16-17-12(18)21-8-11(20)15-5-4-14-9(2)19/h3-8,13H2,1-2H3,(H,14,19)(H,15,20)
InChIKeyJHYXMBYIWJAWQY-UHFFFAOYSA-N
XLogP-0.51
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 63313784) is N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCn1c(CN)nnc1SCC(=O)NCCNC(C)=O.
What is the InChIKey of N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JHYXMBYIWJAWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O2S/c1-3-6-18-10(7-13)16-17-12(18)21-8-11(20)15-5-4-14-9(2)19/h3-8,13H2,1-2H3,(H,14,19)(H,15,20).
What are the key properties of N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 314.42 g/mol, XLogP of -0.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 63313784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).