N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[methyl(propan-2-yl)amino]acetamide

C12H23N5OS — CID 71989811

IUPACN-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[methyl(propan-2-yl)amino]acetamide
SMILESCCc1n[nH]c(=S)n1CCNC(=O)CN(C)C(C)C
InChIInChI=1S/C12H23N5OS/c1-5-10-14-15-12(19)17(10)7-6-13-11(18)8-16(4)9(2)3/h9H,5-8H2,1-4H3,(H,13,18)(H,15,19)
InChIKeyZCQGRABUAKJDMO-UHFFFAOYSA-N
MW285.42 g/mol
LogP0.96
Rot. Bonds7

About N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[methyl(propan-2-yl)amino]acetamide

N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[methyl(propan-2-yl)amino]acetamide (PubChem CID 71989811) has the molecular formula C12H23N5OS and a molecular weight of 285.42 g/mol. Its IUPAC name is N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[methyl(propan-2-yl)amino]acetamide.

Molecular Properties

Compound NameN-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[methyl(propan-2-yl)amino]acetamide
PubChem CID71989811
Molecular FormulaC12H23N5OS
Molecular Weight285.42 g/mol
Exact Mass285.16
IUPAC NameN-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[methyl(propan-2-yl)amino]acetamide
SMILESCCc1n[nH]c(=S)n1CCNC(=O)CN(C)C(C)C
InChIInChI=1S/C12H23N5OS/c1-5-10-14-15-12(19)17(10)7-6-13-11(18)8-16(4)9(2)3/h9H,5-8H2,1-4H3,(H,13,18)(H,15,19)
InChIKeyZCQGRABUAKJDMO-UHFFFAOYSA-N
XLogP0.96
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-methyl-3-phenylbutanamide
CID 71989810
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylsulfanylacetamide
CID 99805831
N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 99811699
N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-pyridin-2-ylpropanamide
CID 71989293
3-ethyl-4-(3-methylsulfanylpropyl)-1H-1,2,4-triazole-5-thione
CID 63958853
3-(3,5-dimethylphenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide
CID 99696500
N-[2-(dimethylamino)-2-phenylethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 51250905
2-[methyl(propan-2-yl)amino]-N-[6-(propan-2-ylamino)hexyl]acetamide
CID 156819537
N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 47082344
2-[methyl(propan-2-yl)amino]-N-[2-[2-(2-oxobutoxy)ethoxy]ethyl]acetamide
CID 156820627
N,N-diethyl-3-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
CID 113411569
N-butyl-2-[methyl-[2-[methyl-[2-[methyl(propan-2-yl)amino]acetyl]amino]acetyl]amino]acetamide
CID 177167159

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[methyl(propan-2-yl)amino]acetamide?
The IUPAC name of N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[methyl(propan-2-yl)amino]acetamide (CID 71989811) is N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[methyl(propan-2-yl)amino]acetamide.
What is the SMILES notation for N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[methyl(propan-2-yl)amino]acetamide?
The canonical SMILES for N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[methyl(propan-2-yl)amino]acetamide is CCc1n[nH]c(=S)n1CCNC(=O)CN(C)C(C)C.
What is the InChIKey of N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[methyl(propan-2-yl)amino]acetamide?
The InChIKey is ZCQGRABUAKJDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5OS/c1-5-10-14-15-12(19)17(10)7-6-13-11(18)8-16(4)9(2)3/h9H,5-8H2,1-4H3,(H,13,18)(H,15,19).
What are the key properties of N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[methyl(propan-2-yl)amino]acetamide?
N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[methyl(propan-2-yl)amino]acetamide has a molecular weight of 285.42 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[methyl(propan-2-yl)amino]acetamide is sourced from PubChem (CID 71989811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).