N-ethyl-2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]propanamide

C12H21N5O2S — CID 47119014

IUPACN-ethyl-2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]propanamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NC(C)C(=O)NCC
InChIInChI=1S/C12H21N5O2S/c1-4-6-9-15-16-12(20)17(9)7-10(18)14-8(3)11(19)13-5-2/h8H,4-7H2,1-3H3,(H,13,19)(H,14,18)(H,16,20)
InChIKeyCXJFPBXNWVRMFE-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.53
Rot. Bonds7

About N-ethyl-2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]propanamide

N-ethyl-2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]propanamide (PubChem CID 47119014) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is N-ethyl-2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-ethyl-2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]propanamide
PubChem CID47119014
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC NameN-ethyl-2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]propanamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NC(C)C(=O)NCC
InChIInChI=1S/C12H21N5O2S/c1-4-6-9-15-16-12(20)17(9)7-10(18)14-8(3)11(19)13-5-2/h8H,4-7H2,1-3H3,(H,13,19)(H,14,18)(H,16,20)
InChIKeyCXJFPBXNWVRMFE-UHFFFAOYSA-N
XLogP0.53
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]propanamide?
The IUPAC name of N-ethyl-2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]propanamide (CID 47119014) is N-ethyl-2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]propanamide.
What is the SMILES notation for N-ethyl-2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]propanamide?
The canonical SMILES for N-ethyl-2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]propanamide is CCCc1n[nH]c(=S)n1CC(=O)NC(C)C(=O)NCC.
What is the InChIKey of N-ethyl-2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]propanamide?
The InChIKey is CXJFPBXNWVRMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-4-6-9-15-16-12(20)17(9)7-10(18)14-8(3)11(19)13-5-2/h8H,4-7H2,1-3H3,(H,13,19)(H,14,18)(H,16,20).
What are the key properties of N-ethyl-2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]propanamide?
N-ethyl-2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]propanamide has a molecular weight of 299.40 g/mol, XLogP of 0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]propanamide is sourced from PubChem (CID 47119014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).