4-[[4-(diethoxymethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole

C14H22N4O2S — CID 66215759

IUPAC4-[[4-(diethoxymethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole
SMILESCCCc1nc(Cn2cc(C(OCC)OCC)nn2)cs1
InChIInChI=1S/C14H22N4O2S/c1-4-7-13-15-11(10-21-13)8-18-9-12(16-17-18)14(19-5-2)20-6-3/h9-10,14H,4-8H2,1-3H3
InChIKeyKLJIPUSAKYLHGU-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.81
Rot. Bonds9

About 4-[[4-(diethoxymethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole

4-[[4-(diethoxymethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole (PubChem CID 66215759) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-[[4-(diethoxymethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(diethoxymethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole
PubChem CID66215759
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name4-[[4-(diethoxymethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole
SMILESCCCc1nc(Cn2cc(C(OCC)OCC)nn2)cs1
InChIInChI=1S/C14H22N4O2S/c1-4-7-13-15-11(10-21-13)8-18-9-12(16-17-18)14(19-5-2)20-6-3/h9-10,14H,4-8H2,1-3H3
InChIKeyKLJIPUSAKYLHGU-UHFFFAOYSA-N
XLogP2.81
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(diethoxymethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole?
The IUPAC name of 4-[[4-(diethoxymethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole (CID 66215759) is 4-[[4-(diethoxymethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(diethoxymethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole?
The canonical SMILES for 4-[[4-(diethoxymethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole is CCCc1nc(Cn2cc(C(OCC)OCC)nn2)cs1.
What is the InChIKey of 4-[[4-(diethoxymethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole?
The InChIKey is KLJIPUSAKYLHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-4-7-13-15-11(10-21-13)8-18-9-12(16-17-18)14(19-5-2)20-6-3/h9-10,14H,4-8H2,1-3H3.
What are the key properties of 4-[[4-(diethoxymethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole?
4-[[4-(diethoxymethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole has a molecular weight of 310.42 g/mol, XLogP of 2.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diethoxymethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole is sourced from PubChem (CID 66215759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).