4,4-diethyl-N-[3-(triazol-1-yl)propyl]-1,3-thiazolidin-2-imine

C12H21N5S — CID 136824830

IUPAC4,4-diethyl-N-[3-(triazol-1-yl)propyl]-1,3-thiazolidin-2-imine
SMILESCCC1(CC)CS/C(=N\CCCn2ccnn2)N1
InChIInChI=1S/C12H21N5S/c1-3-12(4-2)10-18-11(15-12)13-6-5-8-17-9-7-14-16-17/h7,9H,3-6,8,10H2,1-2H3,(H,13,15)
InChIKeyDZJCQQYBRHBLTB-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.92
Rot. Bonds6

About 4,4-diethyl-N-[3-(triazol-1-yl)propyl]-1,3-thiazolidin-2-imine

4,4-diethyl-N-[3-(triazol-1-yl)propyl]-1,3-thiazolidin-2-imine (PubChem CID 136824830) has the molecular formula C12H21N5S and a molecular weight of 267.40 g/mol. Its IUPAC name is 4,4-diethyl-N-[3-(triazol-1-yl)propyl]-1,3-thiazolidin-2-imine.

Molecular Properties

Compound Name4,4-diethyl-N-[3-(triazol-1-yl)propyl]-1,3-thiazolidin-2-imine
PubChem CID136824830
Molecular FormulaC12H21N5S
Molecular Weight267.40 g/mol
Exact Mass267.15
IUPAC Name4,4-diethyl-N-[3-(triazol-1-yl)propyl]-1,3-thiazolidin-2-imine
SMILESCCC1(CC)CS/C(=N\CCCn2ccnn2)N1
InChIInChI=1S/C12H21N5S/c1-3-12(4-2)10-18-11(15-12)13-6-5-8-17-9-7-14-16-17/h7,9H,3-6,8,10H2,1-2H3,(H,13,15)
InChIKeyDZJCQQYBRHBLTB-UHFFFAOYSA-N
XLogP1.92
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-diethyl-N-[3-(triazol-1-yl)propyl]-1,3-thiazolidin-2-imine?
The IUPAC name of 4,4-diethyl-N-[3-(triazol-1-yl)propyl]-1,3-thiazolidin-2-imine (CID 136824830) is 4,4-diethyl-N-[3-(triazol-1-yl)propyl]-1,3-thiazolidin-2-imine.
What is the SMILES notation for 4,4-diethyl-N-[3-(triazol-1-yl)propyl]-1,3-thiazolidin-2-imine?
The canonical SMILES for 4,4-diethyl-N-[3-(triazol-1-yl)propyl]-1,3-thiazolidin-2-imine is CCC1(CC)CS/C(=N\CCCn2ccnn2)N1.
What is the InChIKey of 4,4-diethyl-N-[3-(triazol-1-yl)propyl]-1,3-thiazolidin-2-imine?
The InChIKey is DZJCQQYBRHBLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5S/c1-3-12(4-2)10-18-11(15-12)13-6-5-8-17-9-7-14-16-17/h7,9H,3-6,8,10H2,1-2H3,(H,13,15).
What are the key properties of 4,4-diethyl-N-[3-(triazol-1-yl)propyl]-1,3-thiazolidin-2-imine?
4,4-diethyl-N-[3-(triazol-1-yl)propyl]-1,3-thiazolidin-2-imine has a molecular weight of 267.40 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyl-N-[3-(triazol-1-yl)propyl]-1,3-thiazolidin-2-imine is sourced from PubChem (CID 136824830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).