(5-methylbenzotriazol-1-yl)-thiophen-2-ylmethanone

C12H9N3OS — CID 21210330

IUPAC(5-methylbenzotriazol-1-yl)-thiophen-2-ylmethanone
SMILESCc1ccc2c(c1)nnn2C(=O)c1cccs1
InChIInChI=1S/C12H9N3OS/c1-8-4-5-10-9(7-8)13-14-15(10)12(16)11-3-2-6-17-11/h2-7H,1H3
InChIKeyZZXNCTHQTGFRLJ-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.49
Rot. Bonds1

About (5-methylbenzotriazol-1-yl)-thiophen-2-ylmethanone

(5-methylbenzotriazol-1-yl)-thiophen-2-ylmethanone (PubChem CID 21210330) has the molecular formula C12H9N3OS and a molecular weight of 243.29 g/mol. Its IUPAC name is (5-methylbenzotriazol-1-yl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(5-methylbenzotriazol-1-yl)-thiophen-2-ylmethanone
PubChem CID21210330
Molecular FormulaC12H9N3OS
Molecular Weight243.29 g/mol
Exact Mass243.05
IUPAC Name(5-methylbenzotriazol-1-yl)-thiophen-2-ylmethanone
SMILESCc1ccc2c(c1)nnn2C(=O)c1cccs1
InChIInChI=1S/C12H9N3OS/c1-8-4-5-10-9(7-8)13-14-15(10)12(16)11-3-2-6-17-11/h2-7H,1H3
InChIKeyZZXNCTHQTGFRLJ-UHFFFAOYSA-N
XLogP2.49
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-methylbenzotriazol-1-yl)-thiophen-2-ylmethanone?
The IUPAC name of (5-methylbenzotriazol-1-yl)-thiophen-2-ylmethanone (CID 21210330) is (5-methylbenzotriazol-1-yl)-thiophen-2-ylmethanone.
What is the SMILES notation for (5-methylbenzotriazol-1-yl)-thiophen-2-ylmethanone?
The canonical SMILES for (5-methylbenzotriazol-1-yl)-thiophen-2-ylmethanone is Cc1ccc2c(c1)nnn2C(=O)c1cccs1.
What is the InChIKey of (5-methylbenzotriazol-1-yl)-thiophen-2-ylmethanone?
The InChIKey is ZZXNCTHQTGFRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS/c1-8-4-5-10-9(7-8)13-14-15(10)12(16)11-3-2-6-17-11/h2-7H,1H3.
What are the key properties of (5-methylbenzotriazol-1-yl)-thiophen-2-ylmethanone?
(5-methylbenzotriazol-1-yl)-thiophen-2-ylmethanone has a molecular weight of 243.29 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylbenzotriazol-1-yl)-thiophen-2-ylmethanone is sourced from PubChem (CID 21210330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).