1-ethyl-N-[4-(1,3-thiazol-2-yl)phenyl]benzotriazole-5-carboxamide

C18H15N5OS — CID 9204897

IUPAC1-ethyl-N-[4-(1,3-thiazol-2-yl)phenyl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)Nc3ccc(-c4nccs4)cc3)ccc21
InChIInChI=1S/C18H15N5OS/c1-2-23-16-8-5-13(11-15(16)21-22-23)17(24)20-14-6-3-12(4-7-14)18-19-9-10-25-18/h3-11H,2H2,1H3,(H,20,24)
InChIKeyUBBZQVFLCCAHBV-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.83
Rot. Bonds4

About 1-ethyl-N-[4-(1,3-thiazol-2-yl)phenyl]benzotriazole-5-carboxamide

1-ethyl-N-[4-(1,3-thiazol-2-yl)phenyl]benzotriazole-5-carboxamide (PubChem CID 9204897) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is 1-ethyl-N-[4-(1,3-thiazol-2-yl)phenyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[4-(1,3-thiazol-2-yl)phenyl]benzotriazole-5-carboxamide
PubChem CID9204897
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC Name1-ethyl-N-[4-(1,3-thiazol-2-yl)phenyl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)Nc3ccc(-c4nccs4)cc3)ccc21
InChIInChI=1S/C18H15N5OS/c1-2-23-16-8-5-13(11-15(16)21-22-23)17(24)20-14-6-3-12(4-7-14)18-19-9-10-25-18/h3-11H,2H2,1H3,(H,20,24)
InChIKeyUBBZQVFLCCAHBV-UHFFFAOYSA-N
XLogP3.83
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[4-(1,3-thiazol-2-yl)phenyl]benzotriazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[4-(1,3-thiazol-2-yl)phenyl]benzotriazole-5-carboxamide (CID 9204897) is 1-ethyl-N-[4-(1,3-thiazol-2-yl)phenyl]benzotriazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[4-(1,3-thiazol-2-yl)phenyl]benzotriazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[4-(1,3-thiazol-2-yl)phenyl]benzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)Nc3ccc(-c4nccs4)cc3)ccc21.
What is the InChIKey of 1-ethyl-N-[4-(1,3-thiazol-2-yl)phenyl]benzotriazole-5-carboxamide?
The InChIKey is UBBZQVFLCCAHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS/c1-2-23-16-8-5-13(11-15(16)21-22-23)17(24)20-14-6-3-12(4-7-14)18-19-9-10-25-18/h3-11H,2H2,1H3,(H,20,24).
What are the key properties of 1-ethyl-N-[4-(1,3-thiazol-2-yl)phenyl]benzotriazole-5-carboxamide?
1-ethyl-N-[4-(1,3-thiazol-2-yl)phenyl]benzotriazole-5-carboxamide has a molecular weight of 349.42 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[4-(1,3-thiazol-2-yl)phenyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 9204897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).