prop-2-enyl 1-[(5-ethylthiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate

C14H17N3O2S — CID 103114484

IUPACprop-2-enyl 1-[(5-ethylthiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(Cc2ccc(CC)s2)c1C
InChIInChI=1S/C14H17N3O2S/c1-4-8-19-14(18)13-10(3)17(16-15-13)9-12-7-6-11(5-2)20-12/h4,6-7H,1,5,8-9H2,2-3H3
InChIKeyPQLHHBILIURMJW-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.60
Rot. Bonds6

About prop-2-enyl 1-[(5-ethylthiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate

prop-2-enyl 1-[(5-ethylthiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate (PubChem CID 103114484) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is prop-2-enyl 1-[(5-ethylthiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-[(5-ethylthiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate
PubChem CID103114484
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Nameprop-2-enyl 1-[(5-ethylthiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(Cc2ccc(CC)s2)c1C
InChIInChI=1S/C14H17N3O2S/c1-4-8-19-14(18)13-10(3)17(16-15-13)9-12-7-6-11(5-2)20-12/h4,6-7H,1,5,8-9H2,2-3H3
InChIKeyPQLHHBILIURMJW-UHFFFAOYSA-N
XLogP2.60
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-[(5-ethylthiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of prop-2-enyl 1-[(5-ethylthiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate (CID 103114484) is prop-2-enyl 1-[(5-ethylthiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for prop-2-enyl 1-[(5-ethylthiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for prop-2-enyl 1-[(5-ethylthiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate is C=CCOC(=O)c1nnn(Cc2ccc(CC)s2)c1C.
What is the InChIKey of prop-2-enyl 1-[(5-ethylthiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate?
The InChIKey is PQLHHBILIURMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-4-8-19-14(18)13-10(3)17(16-15-13)9-12-7-6-11(5-2)20-12/h4,6-7H,1,5,8-9H2,2-3H3.
What are the key properties of prop-2-enyl 1-[(5-ethylthiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate?
prop-2-enyl 1-[(5-ethylthiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate has a molecular weight of 291.38 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-[(5-ethylthiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103114484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).